Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E44028X7PP
EPA CompTox DTXSID1070195

Structure

InChI Key GPIVSAFVQWEQOE-UHFFFAOYSA-N
Smiles Cc1cc(C)c(SSc2c(C)ccc(C)c2)cc1
InChI
InChI=1S/C16H18S2/c1-11-6-8-15(14(4)9-11)17-18-16-10-12(2)5-7-13(16)3/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 65087-03-8
NORMAN SUSDAT
FDA SRS E44028X7PP
PubChem 103160
ChemSpider 93176.0