Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H1JNO61WBQ
EPA CompTox DTXSID40194795

Structure

InChI Key VCGGTZJUUXVOOJ-UHFFFAOYSA-N
Smiles CCCc1nc(C)c(C)s1
InChI
InChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1S1
Molecular Weight 155.08
AlogP 2.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 12.89
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 41981-72-0
NORMAN SUSDAT
FDA SRS H1JNO61WBQ
PubChem 521080
ChemSpider 454518.0