Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AUN83T85KS
EPA CompTox DTXSID9026899

Structure

InChI Key NDVLTZFQVDXFAN-UHFFFAOYSA-N
Smiles C(CSCCC#N)C#N
InChI
InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2S1
Molecular Weight 140.04
AlogP 1.55
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 47.58
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 111-97-7
NORMAN SUSDAT
FDA SRS AUN83T85KS
PubChem 8151
ChemSpider 7859.0