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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:11 UTC

Update Date

2023-02-21 17:25:26 UTC

HMDB ID

HMDB0036610

Secondary Accession Numbers

HMDB36610

Metabolite Identification

Common Name

2-Methyl-3-(methylthio)furan

Description

2-Methyl-3-(methylthio)furan belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Methyl-3-(methylthio)furan is a beefy, cheese, and coffee tasting compound. 2-Methyl-3-(methylthio)furan has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-methyl-3-(methylthio)furan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-3-(methylthio)furan.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethylthiofuran	HMDB
FEMA 3949	HMDB
Furan, 2-methyl-3-(methylthio)	HMDB
2-Methyl-3-(methylsulphanyl)furan	Generator

Chemical Formula

C₆H₈OS

Average Molecular Weight

128.192

Monoisotopic Molecular Weight

128.029585568

IUPAC Name

2-methyl-3-(methylsulfanyl)furan

Traditional Name

2-methyl-3-(methylsulfanyl)furan

CAS Registry Number

63012-97-5

SMILES

CSC1=C(C)OC=C1

InChI Identifier

InChI=1S/C6H8OS/c1-5-6(8-2)3-4-7-5/h3-4H,1-2H3

InChI Key

OQVAOEIMSKZGAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Alkylarylthioether
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0036610)
Cytoplasm (HMDB: HMDB0036610)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036610)

Source

Exogenous

Exogenous (HMDB: HMDB0036610)

Food

Food (HMDB: HMDB0036610)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Endogenous

Plant

Coffea (HMDB: HMDB0036610)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036610)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	164.22 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	670.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.324 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.94	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.48 m³·mol⁻¹	ChemAxon
Polarizability	13.66 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]+	124.213	31661259
DarkChem	[M-H]-	121.221	31661259
DeepCCS	[M+H]+	127.272	30932474
DeepCCS	[M-H]-	124.043	30932474
DeepCCS	[M-2H]-	160.904	30932474
DeepCCS	[M+Na]+	135.928	30932474
AllCCS	[M+H]+	122.8	32859911
AllCCS	[M+H-H2O]+	118.0	32859911
AllCCS	[M+NH4]+	127.3	32859911
AllCCS	[M+Na]+	128.6	32859911
AllCCS	[M-H]-	124.6	32859911
AllCCS	[M+Na-2H]-	127.1	32859911
AllCCS	[M+HCOO]-	129.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-(methylthio)furan	CSC1=C(C)OC=C1	1349.3	Standard polar	33892256
2-Methyl-3-(methylthio)furan	CSC1=C(C)OC=C1	957.4	Standard non polar	33892256
2-Methyl-3-(methylthio)furan	CSC1=C(C)OC=C1	979.6	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 - 2-Methyl-3-(methylthio)furan GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7900000000-69ea50be550708af8609	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(methylthio)furan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-(methylthio)furan 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 - 2-Methyl-3-(methylthio)furan 10V, Positive-QTOF	splash10-004i-0900000000-fd26ba038ec324e72582	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Positive-QTOF	splash10-004i-1900000000-b28f611af1b59adf4491	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Positive-QTOF	splash10-03k9-9500000000-0ccde865697fcf8ffca9	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Negative-QTOF	splash10-004i-2900000000-50d04f133ecca363637b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Negative-QTOF	splash10-0059-8900000000-8316c39ccf4e20651310	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Negative-QTOF	splash10-0005-9000000000-62576de647c70dbe47a5	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Positive-QTOF	splash10-004i-2900000000-86205cd5b25efdc43e9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Positive-QTOF	splash10-003r-9200000000-011f5a7552e2d0c41bbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Positive-QTOF	splash10-0f72-9000000000-71e015db7356a16818cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 10V, Negative-QTOF	splash10-0006-9200000000-d127672dde22ff6e7e94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 20V, Negative-QTOF	splash10-004l-8900000000-eb914019400be49867d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-(methylthio)furan 40V, Negative-QTOF	splash10-0006-9000000000-dfc81de829186fbb387c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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

FDB015526

KNApSAcK ID

Not Available

Chemspider ID

459075

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

526618

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1374021

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 2-Methyl-3-(methylthio)furan (HMDB0036610)

MOL for HMDB0036610 (2-Methyl-3-(methylthio)furan)

3D MOL for HMDB0036610 (2-Methyl-3-(methylthio)furan)

3D SDF for HMDB0036610 (2-Methyl-3-(methylthio)furan)

3D-SDF for HMDB0036610 (2-Methyl-3-(methylthio)furan)

PDB for HMDB0036610 (2-Methyl-3-(methylthio)furan)

3D PDB for HMDB0036610 (2-Methyl-3-(methylthio)furan)

SMILES for HMDB0036610 (2-Methyl-3-(methylthio)furan)

INCHI for HMDB0036610 (2-Methyl-3-(methylthio)furan)

Structure for HMDB0036610 (2-Methyl-3-(methylthio)furan)

3D Structure for HMDB0036610 (2-Methyl-3-(methylthio)furan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra