Keyword(s): Human Metabolites
Molecule Category Free-form
UNII X9G2EIF1QQ
EPA CompTox DTXSID1047156

Structure

InChI Key FLBOQJFNAYJWIA-UHFFFAOYSA-N
Smiles N1=C(C)C(SC1C(C)CC)C
InChI
InChI=1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17NS
Molecular Weight 171.11
AlogP 2.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.36
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 65894-82-8
NORMAN SUSDAT
FDA SRS X9G2EIF1QQ
PubChem 5362564