Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 46B0A201LJ
EPA CompTox DTXSID9070082

Structure

InChI Key KXGBMWQZCKXTKA-UHFFFAOYSA-N
Smiles Cc1cc(SSc2c(C)c(C)ccc2)c(C)cc1
InChI
InChI=1S/C16H18S2/c1-11-8-9-13(3)16(10-11)18-17-15-7-5-6-12(2)14(15)4/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18S2
Molecular Weight 274.08
AlogP 5.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 64346-56-1
NORMAN SUSDAT
FDA SRS 46B0A201LJ
PubChem 116592
ChemSpider 101897.0