Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WPS2KSX2TJ
EPA CompTox DTXSID40174850

Structure

InChI Key HCWQGDLBIKOJPM-UHFFFAOYSA-N
Smiles CCSc1cc(OC)c(CCN)cc1OC
InChI
InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H19N1O2S1
Molecular Weight 241.11
AlogP 2.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 44.48
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 207740-24-7
NORMAN SUSDAT
FDA SRS WPS2KSX2TJ
PubChem 12074193
ChemSpider 16787961.0