Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HLP916O2C9
EPA CompTox DTXSID00211876

Structure

InChI Key JATNWMBUDXLMEO-UHFFFAOYSA-N
Smiles CC(C)CCN=C=S
InChI
InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11N1S1
Molecular Weight 129.06
AlogP 2.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 12.36
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 628-03-5
NORMAN SUSDAT
FDA SRS HLP916O2C9