Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38684
Common Name:	Dimethyl sulfone
Systematic Name:	methanesulfonylmethane
RefMet Name:	Dimethyl sulfone
Synonyms:	[PubChem Synonyms]
Exact Mass:	94.0088 (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:	C2H6O2S
InChIKey:	HHVIBTZHLRERCL-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Sulfonyls [C0001157]
ClassyFire subclass:	Sulfones [C0000505]
ClassyFire direct parent:	Sulfones [C0000505]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CS(=O)(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6213
CHEBI ID:	9349
HMDB ID:	HMDB0004983
KEGG ID:	C11142
Chemspider ID:	5978
METLIN ID:	7236
MetaCyc ID:	CPD-10437
NP-MRD ID(NMR):	NP0000414
EPA CompTox DB:	DTXCID2023937
Plant Metabolite Hub(Pmhub):	MS000022138

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