Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10233549

Structure

InChI Key YFCYHIADGINCCX-UHFFFAOYSA-N
Smiles CSCCCOC(=O)C(C)C
InChI
InChI=1S/C8H16O2S/c1-7(2)8(9)10-5-4-6-11-3/h7H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16O2S1
Molecular Weight 176.09
AlogP 1.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 84559-97-7
NORMAN SUSDAT
PubChem 3019957
ChemSpider 2286984.0