Showing Compound S-(2-Furanylmethyl) propanethioate (FDB016862)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:32 UTC

Primary ID

FDB016862

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(2-Furanylmethyl) propanethioate

Description

S-(2-Furanylmethyl) propanethioate belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. S-(2-Furanylmethyl) propanethioate is a coffee, garlic, and onion tasting compound. Based on a literature review very few articles have been published on S-(2-Furanylmethyl) propanethioate.

CAS Number

59020-85-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S-(2-Furanylmethyl) propanethioic acid	Generator
FEMA 3347	HMDB
Furfuryl thiopropionate	HMDB
Furfurylthiol propionate	HMDB
Propanethioic acid, S-(2-furanylmethyl) ester	HMDB
S-(2-Furylmethyl) propanethioate	HMDB
S-Furfuryl propanethioate	HMDB
S-Furfuryl thiopropionate	HMDB
1-{[(furan-2-yl)methyl]sulphanyl}propan-1-one	Generator
S-(2-Furanylmethyl) propanethioate	db_source
S-(2-furylmethyl) propanethioate	biospider
S-furfuryl propanethioate	biospider
S-furfuryl thiopropionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	45.54 m³·mol⁻¹	ChemAxon
Polarizability	18.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H10O2S

IUPAC name

1-[(furan-2-ylmethyl)sulfanyl]propan-1-one

InChI Identifier

InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

InChI Key

JNVPDFNCAUOOIT-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)SCC1=CC=CO1

Average Molecular Weight

170.229

Monoisotopic Molecular Weight

170.040150254

Classification

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Carbothioic s-ester
Thiocarboxylic acid ester
Oxacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 56.45%; H 5.92%; O 18.80%; S 18.84%	DFC
Melting Point	Not Available
Boiling Point	Bp10 95-97°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-(2-Furanylmethyl) propanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-b49c75674559df279cfa	Spectrum
Predicted GC-MS	S-(2-Furanylmethyl) propanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xr-3900000000-7c6c93abc5530f0dabe5	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi0-9700000000-fd7692b466c82afc38cd	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03l9-9300000000-5afd85d4705ebf159f62	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02t9-2900000000-af64b0acbdbaa6a75331	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-9800000000-65c737e96485ef5d7079	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-da9f57efd7a7f3d8d31f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-9600000000-6db4e3bff096dbd794f0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9200000000-777dc99df1c58b9ce37d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-9100000000-a3f0cb2a18f2b9810cde	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-7ff8c524be0cf41434ce	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-36dd1712c5d5714f5bb5	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-dab5281c9a718b798102	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55974

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62143

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37732

CRC / DFC (Dictionary of Food Compounds) ID

FTR38-B:KTO63-T

EAFUS ID

1434

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1024421

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfurous	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee	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.
garlic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
savory	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.