Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NZG49DEB8P
EPA CompTox DTXSID1058004

Structure

InChI Key BUHNESFUCHPWED-UHFFFAOYSA-N
Smiles CCN(CC)C(=O)SCc1ccc(OC)cc1
InChI
InChI=1S/C13H19NO2S/c1-4-14(5-2)13(15)17-10-11-6-8-12(16-3)9-7-11/h6-9H,4-5,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O2S1
Molecular Weight 253.11
AlogP 3.39
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 18357-78-3
NORMAN SUSDAT
FDA SRS NZG49DEB8P
PubChem 87594
ChemSpider 79021.0