Milk Composition Database: Showing metabocard for Methanethiol (BMDB0003227)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:03:11 UTC

Update Date

2020-06-04 20:44:37 UTC

MCDB ID

BMDB0003227

Secondary Accession Numbers

BMDB03227

Metabolite Identification

Common Name

Methanethiol

Description

Methanethiol, also known as methylmercaptan or CH3SH, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Methanethiol exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Methanethiol exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methylmercaptan	ChEBI
CH3SH	HMDB
Mercaptan methylique	HMDB
Mercaptomethane	HMDB
Methanethiole	HMDB
Methanthiol	HMDB
Methvtiolo	HMDB
Methyl mercaptan	HMDB
Methyl sulfhydrate	HMDB
Methyl thioalcohol	HMDB
Methylmercaptaan	HMDB
Metilmercaptano	HMDB
Thiomethane	HMDB
Thiomethanol	HMDB
Methylmercaptan, lead (2+) salt	MeSH, HMDB
Methanethiolate	MeSH, HMDB
Methylmercaptan, sodium salt	MeSH, HMDB
Methylmercaptan, mercury (2+) salt	MeSH, HMDB

Chemical Formula

CH₄S

Average Molecular Weight

48.107

Monoisotopic Molecular Weight

48.003370818

IUPAC Name

methanethiol

Traditional Name

methanethiol

CAS Registry Number

74-93-1

SMILES

InChI Identifier

InChI=1S/CH4S/c1-2/h2H,1H3

InChI Key

LSDPWZHWYPCBBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkanethiol (CHEBI:16007 )
a thiol (CPD-7671 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-123 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	15.4 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.73	ALOGPS
logP	0.84	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	14.24 m³·mol⁻¹	ChemAxon
Polarizability	5.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-8d72d46dca582778b7e5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-0002-9000000000-d9ea435a547323998051	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-d6688241d1bd9d04eb37	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-d6688241d1bd9d04eb37	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-d6688241d1bd9d04eb37	2015-05-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-56912dcbda83e96bbb38	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-56912dcbda83e96bbb38	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-56912dcbda83e96bbb38	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-ff79e6fa0d49e599887c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-ff79e6fa0d49e599887c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-ff79e6fa0d49e599887c	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-53d9f1ccbdb100d7320d	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, benzene, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.0353 uM	PMID: 16840607	details
Detected and Quantified	0.0411 uM	PMID: 16840607	details
Detected and Quantified	0.0762 uM	PMID: 16840607	details
Detected and Quantified	0.0764 uM	PMID: 16840607	details
Detected and Quantified	0.128 uM	PMID: 16840607	details
Detected and Quantified	0.0996 uM	PMID: 16840607	details
Detected and Quantified	0.00878 uM	PMID: 16840607	details
Detected and Quantified	0.0925 uM	PMID: 16840607	details
Detected and Quantified	0.0418 uM	PMID: 16840607	details
Detected and Quantified	0.103 uM	PMID: 16840607	details
Detected and Quantified	0.345 uM	PMID: 16840607	details
Detected and Quantified	0.512 uM	PMID: 16840607	details

External Links

HMDB ID

HMDB0003227

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Methanethiol

METLIN ID

3204

PubChem Compound

878

PDB ID

Not Available

ChEBI ID

16007

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Vazquez-Landaverde PA, Torres JA, Qian MC: Quantification of trace volatile sulfur compounds in milk by solid-phase microextraction and gas chromatography-pulsed flame photometric detection. J Dairy Sci. 2006 Aug;89(8):2919-27. doi: 10.3168/jds.S0022-0302(06)72564-4. [PubMed:16840607 ]

Showing metabocard for Methanethiol (BMDB0003227)

Structure for BMDB0003227 (Methanethiol)