Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 40SR2754GL
EPA CompTox DTXSID40207112

Structure

InChI Key DWGXUDUOJPYAOR-UHFFFAOYSA-N
Smiles CCSC(=O)c1cccc(c1)C(=O)SCC
InChI
InChI=1S/C12H14O2S2/c1-3-15-11(13)9-6-5-7-10(8-9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O2S2
Molecular Weight 254.04
AlogP 3.47
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 34.14
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 584-69-0
NORMAN SUSDAT
FDA SRS 40SR2754GL