Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7H475H67GE
EPA CompTox DTXSID8070201

Structure

InChI Key MLRBPQOZJFAPBS-UHFFFAOYSA-N
Smiles Cc1cccc(SSc2cc(C)c(C)cc2)c1C
InChI
InChI=1S/C16H18S2/c1-11-8-9-15(10-13(11)3)17-18-16-7-5-6-12(2)14(16)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 65087-16-3
NORMAN SUSDAT
FDA SRS 7H475H67GE
PubChem 103168
ChemSpider 93182.0