Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069369

Structure

InChI Key VVZWQNGEMWJSTM-UHFFFAOYSA-N
Smiles CSCC/C=C(CSC)/C=O
InChI
InChI=1S/C8H14OS2/c1-10-5-3-4-8(6-9)7-11-2/h4,6H,3,5,7H2,1-2H3/b8-4-

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O1S2
Molecular Weight 190.05
AlogP 2.23
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 59902-01-1
NORMAN SUSDAT
PubChem 62159
ChemSpider 21105888.0