Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3Q90MW426W
EPA CompTox DTXSID9062695

Structure

InChI Key LKOHGPFWLCKZQQ-UHFFFAOYSA-N
Smiles Cc1cccc(C)c1SSc1c(C)cccc1C
InChI
InChI=1S/C16H18S2/c1-11-7-5-8-12(2)15(11)17-18-16-13(3)9-6-10-14(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 2905-17-1
NORMAN SUSDAT
FDA SRS 3Q90MW426W
PubChem 76186
ChemSpider 68669.0