Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XB5SQX2RBW
EPA CompTox DTXSID10163498

Structure

InChI Key RNIDWJDZNNVFDY-UHFFFAOYSA-N
Smiles CC(=O)c1cscc1
InChI
InChI=1S/C6H6OS/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O1S1
Molecular Weight 126.01
AlogP 1.95
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 1468-83-3
NORMAN SUSDAT
FDA SRS XB5SQX2RBW
PubChem 15116
ChemSpider 14388.0