Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P0X95DWC8T
EPA CompTox DTXSID6047157

Structure

InChI Key GFRRQSASJZMMJC-UHFFFAOYNA-N
Smiles CCCC(=O)C(CC)Sc1c(C)occ1
InChI
InChI=1S/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3/t11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2S1
Molecular Weight 226.1
AlogP 3.83
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 30.21
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 61295-41-8
NORMAN SUSDAT
FDA SRS P0X95DWC8T
ChemSpider 39738.0