Showing Compound Methyl 2-thiofuroate (FDB016903)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:43 UTC

Update date

2015-07-20 23:33:54 UTC

Primary ID

FDB016903

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl 2-thiofuroate

Description

Methyl 2-thiofuroate belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof. Methyl 2-thiofuroate is a cooked, creamy, and fried tasting compound. Based on a literature review a significant number of articles have been published on Methyl 2-thiofuroate.

CAS Number

13679-61-3

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Methyl 2-thiofuroic acid	Generator
2-Furancarbothioic acid, S-methyl ester	HMDB
2-Furoic acid, thio-, S-methyl ester	HMDB
FEMA 3311	HMDB
Methyl thio-2-furoate	HMDB
Methyl thiofuroate	HMDB
Methylthiol furoate	HMDB
S-Methyl 2-furancarbothioate	HMDB
S-Methyl thio-2-furoate	HMDB
S-Methyl thiofuroate	HMDB
(Furan-2-yl)(methylsulphanyl)methanone	Generator
Methyl 2-thiofuroate	db_source
S-methyl thiofuroate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	4.28 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.79	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-4.3	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	2	ChemAxon
Refractivity	36.77 m³·mol⁻¹	ChemAxon
Polarizability	14.01 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-yl(methylsulfanyl)methanone

InChI Identifier

InChI=1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3

InChI Key

ISKUAGFDTRLBHG-UHFFFAOYSA-N

Isomeric SMILES

CSC(=O)C1=CC=CO1

Average Molecular Weight

142.176

Monoisotopic Molecular Weight

142.008850126

Classification

Description

Belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid and derivatives

Alternative Parents

Substituents

Furoic acid or derivatives
Heteroaromatic compound
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
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 50.69%; H 4.25%; O 22.51%; S 22.55%	DFC
Melting Point	Not Available
Boiling Point	Bp11 92-93°	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	Methyl 2-thiofuroate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000b-9000000000-070d9ad5ca08deb8d309	Spectrum
Predicted GC-MS	Methyl 2-thiofuroate, 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-b3e7894320302d0268f8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1900000000-64ee88f5a9d5d1021229	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9400000000-a58646d0ada4ad942926	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-633a2463afa0c1e55dba	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-6900000000-42d47dbc65f779a99718	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014m-9000000000-0d0f301e8d53efd5a3c1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9600000000-fa8fc7376506197b0b77	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9000000000-d2ceed17c514d844ed70	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-9371a0ec97bf90209aa4	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9200000000-ed062d6347fb7c59386e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-36a8a591bc1da1896e43	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-3f7f696132aab0fba824	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55567

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61662

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37762

CRC / DFC (Dictionary of Food Compounds) ID

KZH20-L:KTY52-N

EAFUS ID

2528

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

rw1035791

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
milky	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fried	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cooked	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.