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Showing Compound 1,1'-Thiobis-1-propanethiol (FDB019950)

Record Information
Version1.0
Creation date2010-04-08 22:14:42 UTC
Update date2018-05-29 01:44:11 UTC
Primary IDFDB019950
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1'-Thiobis-1-propanethiol
Description1,1'-Thiobis-1-propanethiol belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ). 1,1'-Thiobis-1-propanethiol is a garlic, green, and onion tasting compound. Based on a literature review very few articles have been published on 1,1'-Thiobis-1-propanethiol.
CAS Number53897-60-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Bis(1-mercaptopropyl) sulfideHMDB
1-[(1-Sulphanylpropyl)sulphanyl]propane-1-thiolGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.083 g/LALOGPS
logP2.92ALOGPS
logP3.32ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)9.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.36 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14S3
IUPAC name1-[(1-sulfanylpropyl)sulfanyl]propane-1-thiol
InChI IdentifierInChI=1S/C6H14S3/c1-3-5(7)9-6(8)4-2/h5-8H,3-4H2,1-2H3
InChI KeyMPDULAQZHPFPOG-UHFFFAOYSA-N
Isomeric SMILESCCC(S)SC(S)CC
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
Classification
Description Belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentHemiacetals
Alternative Parents
Substituents
  • Hemiacetal
  • Dithiohemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.52%; H 7.74%; S 52.75%DFC
Melting PointNot Available
Boiling PointBp5 110°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5489DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-8900000000-416600ec606deded48c7Spectrum
Predicted GC-MS1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1,1'-Thiobis-1-propanethiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-6900000000-1d205338c3f6a8bcbd202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9500000000-bbc5f6fe3dd538141fa32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9100000000-f4c27462790a3f9a52292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001j-2900000000-55ef58ba4537bca43ac02016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac0-4900000000-c8ff12ba9315515b8bd72016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9200000000-2ffbb0496c84307b9abc2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05cr-6900000000-4a67dac7968f2f74bcb02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00e9-9100000000-ea98a656a68db50af86e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9200000000-7e7abd32b988efbc99d72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2900000000-a9fbc20cfebc9e860eba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9500000000-ffd970cd25448a82cdb42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9100000000-e7e13bda981fe27f4a822021-09-22View Spectrum
NMRNot Available
ChemSpider ID13245247
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID18185507
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40235
CRC / DFC (Dictionary of Food Compounds) IDMGY57-B:MGY57-B
EAFUS ID344
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1593801
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
onion
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference