Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80160318

Structure

InChI Key GWZCLMWEJWPFFA-UHFFFAOYSA-N
Smiles N#CCc1cscc1
InChI
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1S1
Molecular Weight 123.01
AlogP 1.81
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13781-53-8
NORMAN SUSDAT
PubChem 83730
ChemSpider 75552.0