Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZHC9WE8PS0
EPA CompTox DTXSID80207070

Structure

InChI Key BSQKBHXYEKVKMN-UHFFFAOYSA-N
Smiles Cc1c(scc1)C=O
InChI
InChI=1S/C6H6OS/c1-5-2-3-8-6(5)4-7/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O1S1
Molecular Weight 126.01
AlogP 1.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5834-16-2
NORMAN SUSDAT
FDA SRS ZHC9WE8PS0
PubChem 79911
ChemSpider 4287.0