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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

2012-09-12 01:19:36 UTC

Update Date

2023-02-21 17:27:08 UTC

HMDB ID

HMDB0039787

Secondary Accession Numbers

HMDB39787

Metabolite Identification

Common Name

2-Methyl-3-thiophenethiol

Description

2-Methyl-3-thiophenethiol 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. 2-Methyl-3-thiophenethiol is a medicinal tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-thiophenethiol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-3-mercaptothiophene	HMDB
2-Methyl-3-thiophenthiol	HMDB
2-Methyl-thiopene-3-thiol	HMDB
2-Methylthiophen-3-thiol	HMDB
2-Methylthiophene-3-thiol	HMDB
3-mercapto-2-Methylthiophene	HMDB
3-Thiophenthiol, 2-methyl	HMDB
Thiophen-3-thiol, 2-methyl	HMDB

Chemical Formula

C₅H₆S₂

Average Molecular Weight

130.231

Monoisotopic Molecular Weight

129.991091572

IUPAC Name

2-methylthiophene-3-thiol

Traditional Name

2-methylthiophene-3-thiol

CAS Registry Number

2527-76-6

SMILES

CC1=C(S)C=CS1

InChI Identifier

InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3

InChI Key

AQXLMAYNBMTBHD-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
Thiophene
Arylthiol
Hydrocarbon derivative
Organosulfur compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0039787)
Cytoplasm (HMDB: HMDB0039787)

Source

Exogenous

Food

Food (HMDB: HMDB0039787)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039787)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	27.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	186.00 to 187.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	2.394 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.23 m³·mol⁻¹	ChemAxon
Polarizability	13.58 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]+	121.492	31661259
DarkChem	[M-H]-	116.504	31661259
DeepCCS	[M+H]+	129.493	30932474
DeepCCS	[M-H]-	127.504	30932474
DeepCCS	[M-2H]-	163.088	30932474
DeepCCS	[M+Na]+	137.622	30932474
AllCCS	[M+H]+	121.1	32859911
AllCCS	[M+H-H2O]+	116.2	32859911
AllCCS	[M+NH4]+	125.6	32859911
AllCCS	[M+Na]+	126.9	32859911
AllCCS	[M-H]-	122.3	32859911
AllCCS	[M+Na-2H]-	125.4	32859911
AllCCS	[M+HCOO]-	128.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-thiophenethiol	CC1=C(S)C=CS1	1609.5	Standard polar	33892256
2-Methyl-3-thiophenethiol	CC1=C(S)C=CS1	1027.1	Standard non polar	33892256
2-Methyl-3-thiophenethiol	CC1=C(S)C=CS1	1066.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-thiophenethiol,1TMS,isomer #1	CC1=C(S[Si](C)(C)C)C=CS1	1307.9	Semi standard non polar	33892256
2-Methyl-3-thiophenethiol,1TMS,isomer #1	CC1=C(S[Si](C)(C)C)C=CS1	1214.1	Standard non polar	33892256
2-Methyl-3-thiophenethiol,1TBDMS,isomer #1	CC1=C(S[Si](C)(C)C(C)(C)C)C=CS1	1562.2	Semi standard non polar	33892256
2-Methyl-3-thiophenethiol,1TBDMS,isomer #1	CC1=C(S[Si](C)(C)C(C)(C)C)C=CS1	1478.8	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-thiophenethiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9600000000-e10da7d89b8b9406519d	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-thiophenethiol 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-thiophenethiol 10V, Positive-QTOF	splash10-001i-0900000000-7cf5dc56b04202f0378c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 20V, Positive-QTOF	splash10-001i-2900000000-12c9beb76637c5b45ff3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 40V, Positive-QTOF	splash10-00di-9000000000-6cc2c4e5750ed3e84216	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 10V, Negative-QTOF	splash10-004i-0900000000-edb0e1e3608ca7267cc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 20V, Negative-QTOF	splash10-004i-4900000000-ee8b3f6d7a342df05897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 40V, Negative-QTOF	splash10-0udi-9700000000-ced680bd7e5fb14785da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 10V, Negative-QTOF	splash10-0a4i-9200000000-68516197e98851d18908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 20V, Negative-QTOF	splash10-056r-9700000000-8cd0989badbec7c6d28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 40V, Negative-QTOF	splash10-0a4i-9100000000-0e0183a664b6901eafe0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 10V, Positive-QTOF	splash10-001j-6900000000-758024ae453c389bf0bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 20V, Positive-QTOF	splash10-0002-9100000000-bea390bbb07d3be0aa5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-thiophenethiol 40V, Positive-QTOF	splash10-0uka-9000000000-aaad895aabfe29c58cb5	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, 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+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

FDB019437

KNApSAcK ID

Not Available

Chemspider ID

68184

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75664

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1530931

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-thiophenethiol (HMDB0039787)

MOL for HMDB0039787 (2-Methyl-3-thiophenethiol)

3D MOL for HMDB0039787 (2-Methyl-3-thiophenethiol)

3D SDF for HMDB0039787 (2-Methyl-3-thiophenethiol)

3D-SDF for HMDB0039787 (2-Methyl-3-thiophenethiol)

PDB for HMDB0039787 (2-Methyl-3-thiophenethiol)

3D PDB for HMDB0039787 (2-Methyl-3-thiophenethiol)

SMILES for HMDB0039787 (2-Methyl-3-thiophenethiol)

INCHI for HMDB0039787 (2-Methyl-3-thiophenethiol)

Structure for HMDB0039787 (2-Methyl-3-thiophenethiol)

3D Structure for HMDB0039787 (2-Methyl-3-thiophenethiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra