Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4Y31800S6C
EPA CompTox DTXSID7060467

Structure

InChI Key LIMQQADUEULBSO-UHFFFAOYSA-N
Smiles CCCCN=C=S
InChI
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N1S1
Molecular Weight 115.05
AlogP 1.89
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 592-82-5
NORMAN SUSDAT
FDA SRS 4Y31800S6C
PubChem 11613
ChemSpider 11124.0