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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:17 UTC

Update Date

2023-02-21 17:26:03 UTC

HMDB ID

HMDB0037762

Secondary Accession Numbers

HMDB37762

Metabolite Identification

Common 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.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	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

Chemical Formula

C₆H₆O₂S

Average Molecular Weight

142.176

Monoisotopic Molecular Weight

142.008850126

IUPAC Name

furan-2-yl(methylsulfanyl)methanone

Traditional Name

furan-2-yl(methylsulfanyl)methanone

CAS Registry Number

13679-61-3

SMILES

CSC(=O)C1=CC=CO1

InChI Identifier

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

InChI Key

ISKUAGFDTRLBHG-UHFFFAOYSA-N

Chemical Taxonomy

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

Cellular substructure

Extracellular (HMDB: HMDB0037762)
Cytoplasm (HMDB: HMDB0037762)

Source

Exogenous

Exogenous (HMDB: HMDB0037762)

Food

Food (HMDB: HMDB0037762)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037762)

Biological role

Nutrient (HMDB: HMDB0037762)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	63.00 °C. @ 2.00 mm Hg	The Good Scents Company Information System
Water Solubility	6210 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.458 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.414	31661259
DarkChem	[M-H]-	124.214	31661259
DeepCCS	[M+H]+	131.864	30932474
DeepCCS	[M-H]-	129.664	30932474
DeepCCS	[M-2H]-	165.941	30932474
DeepCCS	[M+Na]+	140.718	30932474
AllCCS	[M+H]+	127.4	32859911
AllCCS	[M+H-H2O]+	122.8	32859911
AllCCS	[M+NH4]+	131.8	32859911
AllCCS	[M+Na]+	133.0	32859911
AllCCS	[M-H]-	126.9	32859911
AllCCS	[M+Na-2H]-	128.9	32859911
AllCCS	[M+HCOO]-	131.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 2-thiofuroate	CSC(=O)C1=CC=CO1	1791.4	Standard polar	33892256
Methyl 2-thiofuroate	CSC(=O)C1=CC=CO1	1162.1	Standard non polar	33892256
Methyl 2-thiofuroate	CSC(=O)C1=CC=CO1	1153.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-thiofuroate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9000000000-070d9ad5ca08deb8d309	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 2-thiofuroate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Positive-QTOF	splash10-0006-0900000000-b3e7894320302d0268f8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Positive-QTOF	splash10-0006-1900000000-64ee88f5a9d5d1021229	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Positive-QTOF	splash10-0005-9400000000-a58646d0ada4ad942926	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Negative-QTOF	splash10-0006-0900000000-633a2463afa0c1e55dba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Negative-QTOF	splash10-0006-6900000000-42d47dbc65f779a99718	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Negative-QTOF	splash10-014m-9000000000-0d0f301e8d53efd5a3c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Negative-QTOF	splash10-00kf-9600000000-fa8fc7376506197b0b77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Negative-QTOF	splash10-00kb-9000000000-d2ceed17c514d844ed70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Negative-QTOF	splash10-00kb-9000000000-9371a0ec97bf90209aa4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 10V, Positive-QTOF	splash10-0002-9200000000-ed062d6347fb7c59386e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 20V, Positive-QTOF	splash10-0002-9000000000-36a8a591bc1da1896e43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 2-thiofuroate 40V, Positive-QTOF	splash10-0002-9000000000-3f7f696132aab0fba824	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016903

KNApSAcK ID

Not Available

Chemspider ID

55567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61662

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035791

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Methyl 2-thiofuroate (HMDB0037762)

MOL for HMDB0037762 (Methyl 2-thiofuroate)

3D MOL for HMDB0037762 (Methyl 2-thiofuroate)

3D SDF for HMDB0037762 (Methyl 2-thiofuroate)

3D-SDF for HMDB0037762 (Methyl 2-thiofuroate)

PDB for HMDB0037762 (Methyl 2-thiofuroate)

3D PDB for HMDB0037762 (Methyl 2-thiofuroate)

SMILES for HMDB0037762 (Methyl 2-thiofuroate)

INCHI for HMDB0037762 (Methyl 2-thiofuroate)

Structure for HMDB0037762 (Methyl 2-thiofuroate)

3D Structure for HMDB0037762 (Methyl 2-thiofuroate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra