Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PR7J2GJ3PZ
EPA CompTox DTXSID1070199

Structure

InChI Key NLUOYJAEFWYGLA-UHFFFAOYSA-N
Smiles Cc1cc(C)c(SSc2c(C)c(C)ccc2)cc1
InChI
InChI=1S/C16H18S2/c1-11-8-9-15(13(3)10-11)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 65087-14-1
NORMAN SUSDAT
FDA SRS PR7J2GJ3PZ
PubChem 103166
ChemSpider 93180.0