Metabolomics Structure Database

 
MW REGNO: 38047
Common Name:Dimethyl sulfoxide
Systematic Name:methanesulfinylmethane
RefMet Name:Dimethyl sulfoxide
Synonyms: [PubChem Synonyms]
Exact Mass:
78.0139 (neutral)    Calculate m/z:
Formula:C2H6OS
InChIKey:IAZDPXIOMUYVGZ-UHFFFAOYSA-N
ClassyFire superclass:Organosulfur compounds [C0000004]
ClassyFire class:Sulfoxides [C0000491]
ClassyFire subclass:Sulfoxides [C0000491]
ClassyFire direct parent:Aliphatic acyclic compounds
Massbank MS spectra:View MS spectra
SMILES:CS(=O)C
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:679
CHEBI ID:28262
HMDB ID:HMDB0002151
KEGG ID:C11143
Chemspider ID:659
METLIN ID:3985
MetaCyc ID:DMSO
EPA CompTox DB:DTXCID401735
Plant Metabolite Hub(Pmhub):MS000008123

Calculated physicochemical properties (?):

Heavy Atoms: 4  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 0  
van der Waals Molecular volume: 70.46 Å3 molecule-1  
Toplogical Polar Sufrace Area: 17.07 Å2 molecule-1  
Hydrogen Bond Donors: 0  
Hydrogen Bond Acceptors: 1  
logP: 0.86  
Molar Refractivity: 20.13  
Fraction sp3 Carbons: 1.00  
sp3 Carbons: 2  

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

  logo