Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8923ZCR8NJ
EPA CompTox DTXSID6070196

Structure

InChI Key BMOJFIQTZGTZOA-UHFFFAOYSA-N
Smiles Cc1cc(C)c(SSc2c(C)cccc2C)cc1
InChI
InChI=1S/C16H18S2/c1-11-8-9-15(14(4)10-11)17-18-16-12(2)6-5-7-13(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 65087-04-9
NORMAN SUSDAT
FDA SRS 8923ZCR8NJ
PubChem 103161
ChemSpider 93177.0