Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00221596

Structure

InChI Key UDWDZYCRDRQOCJ-UHFFFAOYSA-N
Smiles CCCCNS(=O)(=O)c1cc(N)ccc1OC
InChI
InChI=1S/C11H18N2O3S/c1-3-4-7-13-17(14,15)11-8-9(12)5-6-10(11)16-2/h5-6,8,13H,3-4,7,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18N2O3S1
Molecular Weight 258.1
AlogP 1.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 81.42
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 71411-70-6
NORMAN SUSDAT
PubChem 117144
ChemSpider 104675.0