Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4K4BDU939V
EPA CompTox DTXSID8070207

Structure

InChI Key ODOGSCCHVYNOSE-UHFFFAOYSA-N
Smiles Cc1cc(C)c(SSc2cc(C)cc(C)c2)cc1
InChI
InChI=1S/C16H18S2/c1-11-5-6-16(14(4)8-11)18-17-15-9-12(2)7-13(3)10-15/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 65104-30-5
NORMAN SUSDAT
FDA SRS 4K4BDU939V
PubChem 103182
ChemSpider 93192.0