Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 13O98H1EW1
EPA CompTox DTXSID30187494

Structure

InChI Key SKIHGKNFJKJXPX-UHFFFAOYSA-N
Smiles C=CCCN=C=S
InChI
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7N1S1
Molecular Weight 113.03
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 12.36
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 3386-97-8
NORMAN SUSDAT
FDA SRS 13O98H1EW1
PubChem 76922
ChemSpider 69373.0