Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:00 UTC |
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Update date | 2019-11-26 03:02:23 UTC |
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Primary ID | FDB008283 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Propene-1-thiol |
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Description | 2-Propene-1-thiol belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-Propene-1-thiol is an alliaceous, garlic, and onion tasting compound. 2-Propene-1-thiol has been detected, but not quantified in, several different foods, such as chives (Allium schoenoprasum), soft-necked garlics (Allium sativum L. var. sativum), welsh onions (Allium fistulosum), green onion, and red onion. This could make 2-propene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Propene-1-thiol. |
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CAS Number | 870-23-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Propenyl mercaptan | HMDB | 2-Propenyl-1-thiol | HMDB | 3-Mercaptopropene | HMDB | Allyl mercaptan | HMDB | Allyl sulfhydrate | HMDB | Allyl thioalcohol | HMDB | Allylthiol | HMDB | CH2=CHCH2SH | HMDB | FEMA 2035 | HMDB | 2-propenyl mercaptan | biospider |
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Predicted Properties | |
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Chemical Formula | C3H6S |
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IUPAC name | prop-2-ene-1-thiol |
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InChI Identifier | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
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InChI Key | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
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Isomeric SMILES | SCC=C |
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Average Molecular Weight | 74.145 |
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Monoisotopic Molecular Weight | 74.019020882 |
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Classification |
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Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Allyl sulfur compounds |
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Sub Class | Not Available |
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Direct Parent | Allyl sulfur compounds |
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Alternative Parents | |
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Substituents | - Allyl sulfur compound
- Alkylthiol
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 48.60%; H 8.16%; S 43.25% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 68-69° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa1 10 (25°) | DFC |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | n20D 1.4765 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-Propene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9000000000-d76ea0cf5a3b067c0dc6 | Spectrum | Predicted GC-MS | 2-Propene-1-thiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-9000000000-4f589db80975e4473fb2 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-9000000000-d2da1588c6075141ab7c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-cf54284f42bdddfbd816 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-9000000000-8570e0082fdeeda5784b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-b2190f5e61a42ef2ade7 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-9141f4e97a3a3c7e9bb8 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-61b39c68fa5bfb785be7 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-69f1a63494ea9480074b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-f16240a109cfee68f7ec | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-314e8d1e8d8312b0b97e | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13836713 |
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ChEMBL ID | CHEMBL3222024 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 13367 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31635 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFP26-W:DFP26-W |
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EAFUS ID | 113 |
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Dr. Duke ID | ALLYL-MERCAPTAN |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1002801 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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alliaceous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfurous |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| garlic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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