Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A498ZC6Z4F
EPA CompTox DTXSID10207846

Structure

InChI Key NSDDRJXKROCWRZ-UHFFFAOYSA-N
Smiles CC(C)CN=C=S
InChI
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9N1S1
Molecular Weight 115.05
AlogP 1.75
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 591-82-2
NORMAN SUSDAT
FDA SRS A498ZC6Z4F
PubChem 68960
ChemSpider 62183.0