Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38273
Common Name:	Methanethiol
Systematic Name:	methanethiol
RefMet Name:	Methanethiol
Synonyms:	[PubChem Synonyms]
Exact Mass:	48.0034 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	CH4S
InChIKey:	LSDPWZHWYPCBBB-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Thiols [C0002485]
ClassyFire subclass:	Alkylthiols [C0001212]
ClassyFire direct parent:	Alkylthiols [C0001212]
SMILES:	CS
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	878
CHEBI ID:	16007
HMDB ID:	HMDB0003227
KEGG ID:	C00409
Chemspider ID:	855
METLIN ID:	3204
MetaCyc ID:	CPD-7671
EPA CompTox DB:	DTXCID406382
Plant Metabolite Hub(Pmhub):	MS000016862

Calculated physicochemical properties (?):

Heavy Atoms:	2
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	44.37 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	0.55
Molar Refractivity:	14.91
Fraction sp3 Carbons:	1.00
sp3 Carbons:	1

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y