Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3T18A0MF6M
EPA CompTox DTXSID4070083

Structure

InChI Key BISHVFDSLHDEFN-UHFFFAOYSA-N
Smiles Cc1cc(SSc2cc(C)c(C)cc2)c(C)cc1
InChI
InChI=1S/C16H18S2/c1-11-5-6-13(3)16(9-11)18-17-15-8-7-12(2)14(4)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 64346-57-2
NORMAN SUSDAT
FDA SRS 3T18A0MF6M
PubChem 116593
ChemSpider 101899.0