Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80884986

Structure

InChI Key VWWOJJANXYSACS-UHFFFAOYSA-N
Smiles CSCCC(O)C#N
InChI
InChI=1S/C5H9NOS/c1-8-3-2-5(7)4-6/h5,7H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N1O1S1
Molecular Weight 131.04
AlogP 0.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 44.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 17773-41-0
NORMAN SUSDAT
PubChem 87302
ChemSpider 78752.0