Showing Compound S-(2-Furanylmethyl) methanethioate (FDB016861)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:41 UTC

Update date

2015-07-20 23:33:31 UTC

Primary ID

FDB016861

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(2-Furanylmethyl) methanethioate

Description

S-(2-Furanylmethyl) methanethioate 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) methanethioate is a butterscotch, coffee, and horseradish tasting compound. Based on a literature review a significant number of articles have been published on S-(2-Furanylmethyl) methanethioate.

CAS Number

59020-90-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
S-(2-Furanylmethyl) methanethioic acid	Generator
2-Furanmethanethiol formate	HMDB
3-(2-Furanylmethyl) methanethioate	HMDB
FEMA 3158	HMDB
Furfuryl mercaptan formate	HMDB
Furfuryl thioformate	HMDB
Furfurylthiol formate	HMDB
Methanethioic acid, 3-(2-furanylmethyl) ester	HMDB
Methanethioic acid, S-(2-furanylmethyl) ester	HMDB
S-(2-Furylmethyl) methanethioate	HMDB
{[(furan-2-yl)methyl]sulphanyl}carbaldehyde	Generator
S-(2-Furanylmethyl) methanethioate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	3 g/L	ALOGPS
logP	0.59	ALOGPS
logP	1.15	ChemAxon
logS	-1.7	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	3	ChemAxon
Refractivity	36.42 m³·mol⁻¹	ChemAxon
Polarizability	13.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H6O2S

IUPAC name

[(furan-2-ylmethyl)sulfanyl]carbaldehyde

InChI Identifier

InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2

InChI Key

GFAOAYJTEVHTLA-UHFFFAOYSA-N

Isomeric SMILES

O=CSCC1=CC=CO1

Average Molecular Weight

142.176

Monoisotopic Molecular Weight

142.008850126

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 50.69%; H 4.25%; O 22.51%; S 22.55%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-f84884a2f7f3bc2c4e02	Spectrum
Predicted GC-MS	S-(2-Furanylmethyl) methanethioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(2-Furanylmethyl) methanethioate, 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	splash10-0006-0900000000-3b51c5c1186700a48b90	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-5900000000-318957701c2c44ac5c31	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9300000000-67ca741db7c57a73909e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-d99d9cf1044e97be34b4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-7900000000-adc81274273dfeedee35	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-115j-9100000000-87ce41ea7b5ee3c1fcdc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-9400000000-4639a5b0f0d29c887376	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-7c1ddbcdbc38fa95a75b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9000000000-a79b862d91c6afe4e00e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-09e536f19b3fb08b32e0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3900000000-36c4670cd33741554c8b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07w9-9200000000-1850cf3e81f8879d435c	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55975

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62144

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37731

CRC / DFC (Dictionary of Food Compounds) ID

FTR38-B:KTO62-S

EAFUS ID

1406

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

rw1035351

SuperScent ID

62144

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
horseradish	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
butterscotch	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tropica	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.