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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:59:17 UTC

Update Date

2023-02-21 17:26:01 UTC

HMDB ID

HMDB0037731

Secondary Accession Numbers

HMDB37731

Metabolite Identification

Common 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.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	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

Chemical Formula

C₆H₆O₂S

Average Molecular Weight

142.176

Monoisotopic Molecular Weight

142.008850126

IUPAC Name

[(furan-2-ylmethyl)sulfanyl]carbaldehyde

Traditional Name

(furan-2-ylmethyl)sulfanylcarbaldehyde

CAS Registry Number

59020-90-5

SMILES

O=CSCC1=CC=CO1

InChI Identifier

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

InChI Key

GFAOAYJTEVHTLA-UHFFFAOYSA-N

Chemical Taxonomy

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

Cellular substructure

Extracellular (HMDB: HMDB0037731)
Cytoplasm (HMDB: HMDB0037731)

Source

Exogenous

Food

Food (HMDB: HMDB0037731)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037731)

Biological role

Nutrient (HMDB: HMDB0037731)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	66.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	5723 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.051 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.521	31661259
DarkChem	[M-H]-	121.985	31661259
DeepCCS	[M+H]+	130.595	30932474
DeepCCS	[M-H]-	128.584	30932474
DeepCCS	[M-2H]-	164.036	30932474
DeepCCS	[M+Na]+	138.424	30932474
AllCCS	[M+H]+	127.7	32859911
AllCCS	[M+H-H2O]+	123.2	32859911
AllCCS	[M+NH4]+	132.0	32859911
AllCCS	[M+Na]+	133.2	32859911
AllCCS	[M-H]-	127.8	32859911
AllCCS	[M+Na-2H]-	129.8	32859911
AllCCS	[M+HCOO]-	132.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-(2-Furanylmethyl) methanethioate	O=CSCC1=CC=CO1	1767.7	Standard polar	33892256
S-(2-Furanylmethyl) methanethioate	O=CSCC1=CC=CO1	1124.7	Standard non polar	33892256
S-(2-Furanylmethyl) methanethioate	O=CSCC1=CC=CO1	1099.6	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 - S-(2-Furanylmethyl) methanethioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-f84884a2f7f3bc2c4e02	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Furanylmethyl) methanethioate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - S-(2-Furanylmethyl) methanethioate 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 - S-(2-Furanylmethyl) methanethioate 10V, Positive-QTOF	splash10-0006-0900000000-3b51c5c1186700a48b90	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 20V, Positive-QTOF	splash10-01ox-5900000000-318957701c2c44ac5c31	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 40V, Positive-QTOF	splash10-03di-9300000000-67ca741db7c57a73909e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 10V, Negative-QTOF	splash10-0006-0900000000-d99d9cf1044e97be34b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 20V, Negative-QTOF	splash10-000x-7900000000-adc81274273dfeedee35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 40V, Negative-QTOF	splash10-115j-9100000000-87ce41ea7b5ee3c1fcdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 10V, Positive-QTOF	splash10-03e9-9400000000-4639a5b0f0d29c887376	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 20V, Positive-QTOF	splash10-001i-9200000000-7c1ddbcdbc38fa95a75b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 40V, Positive-QTOF	splash10-0f89-9000000000-a79b862d91c6afe4e00e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 10V, Negative-QTOF	splash10-03di-1900000000-09e536f19b3fb08b32e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 20V, Negative-QTOF	splash10-03di-3900000000-36c4670cd33741554c8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-(2-Furanylmethyl) methanethioate 40V, Negative-QTOF	splash10-07w9-9200000000-1850cf3e81f8879d435c	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB016861

KNApSAcK ID

Not Available

Chemspider ID

55975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62144

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1035351

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 S-(2-Furanylmethyl) methanethioate (HMDB0037731)

MOL for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

3D MOL for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

3D SDF for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

3D-SDF for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

PDB for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

3D PDB for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

SMILES for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

INCHI for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

Structure for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

3D Structure for HMDB0037731 (S-(2-Furanylmethyl) methanethioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra