Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6SMO0I83KL
EPA CompTox DTXSID6069165

Structure

InChI Key FOBITDGBIATDTQ-UHFFFAOYSA-N
Smiles CCCCc1ncsc1C
InChI
InChI=1S/C8H13NS/c1-3-4-5-8-7(2)10-6-9-8/h6H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1S1
Molecular Weight 155.08
AlogP 2.79
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 57246-60-3
NORMAN SUSDAT
FDA SRS 6SMO0I83KL
PubChem 93596
ChemSpider 84490.0