Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 871J6YOR8Q
EPA CompTox DTXSID0020155

Structure

InChI Key MDKCFLQDBWCQCV-UHFFFAOYSA-N
Smiles c1ccc(cc1)CN=C=S
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7N1S1
Molecular Weight 149.03
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.36
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 622-78-6
NORMAN SUSDAT
FDA SRS 871J6YOR8Q
PubChem 2346
ChemSpider 2256.0