Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q9QG8LTY5U
EPA CompTox DTXSID70211146

Structure

InChI Key BDPQUWSFKCFOST-UHFFFAOYSA-N
Smiles Cc1cccc(c1)N=C=S
InChI
InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1S1
Molecular Weight 149.03
AlogP 2.73
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 621-30-7
NORMAN SUSDAT
FDA SRS Q9QG8LTY5U
PubChem 69304
ChemSpider 62515.0