Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID001004366

Structure

InChI Key WNVHAXMFWZJTDZ-UHFFFAOYSA-N
Smiles O=C(OCC)CSCC(C)C1CC=C(C(=O)C1)C
InChI
InChI=1/C14H22O3S/c1-4-17-14(16)9-18-8-11(3)12-6-5-10(2)13(15)7-12/h5,11-12H,4,6-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O3S
Molecular Weight 270.13
AlogP 2.84
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 84083-20-5
NORMAN SUSDAT
PubChem 3019651