Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30161951

Structure

InChI Key DGBFPSVUFUDQNA-UHFFFAOYSA-N
Smiles ClC(=C)CN=C=S
InChI
InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl1N1S1
Molecular Weight 132.98
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.36
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 14214-31-4
NORMAN SUSDAT
PubChem 26575
ChemSpider 24756.0