Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XJZ2D15FXC
EPA CompTox DTXSID9061706

Structure

InChI Key DVRWEKGUWZINTQ-UHFFFAOYSA-N
Smiles O=C1CSC(=S)N1c1ccccc1
InChI
InChI=1S/C9H7NOS2/c11-8-6-13-9(12)10(8)7-4-2-1-3-5-7/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N1O1S2
Molecular Weight 209.0
AlogP 2.05
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 20.31
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1457-46-1
NORMAN SUSDAT
FDA SRS XJZ2D15FXC
PubChem 73822
ChemSpider 66456.0