Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20887335

Structure

InChI Key YFQKGNTXACFMOY-TXEJJXNPSA-N
Smiles O=C1N(SC2CCCCC2)C(=O)C3CCCCC13
InChI
InChI=1/C14H21NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h10-12H,1-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21NO2S
Molecular Weight 267.13
AlogP 3.14
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 37.38
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 68310-85-0
NORMAN SUSDAT
PubChem 21118494