Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5066663

Structure

InChI Key CLSHQIDDCJTHAJ-UHFFFAOYSA-N
Smiles N#CCc1cccs1
InChI
InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2

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 20893-30-5
NORMAN SUSDAT
PubChem 72880
ChemSpider 65712.0