Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YX8TAO9O90
EPA CompTox DTXSID5020156

Structure

InChI Key ABNDFSOIUFLJAH-UHFFFAOYSA-N
Smiles N#CSCc1ccccc1
InChI
InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1S1
Molecular Weight 149.03
AlogP 2.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3012-37-1
NORMAN SUSDAT
FDA SRS YX8TAO9O90
PubChem 18170
ChemSpider 17163.0