Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30347197

Structure

InChI Key IBNFPRMKLZDANU-UHFFFAOYSA-N
Smiles Cc1cc(Sc2ccc(O)c(C)c2)ccc1O
InChI
InChI=1S/C14H14O2S/c1-9-7-11(3-5-13(9)15)17-12-4-6-14(16)10(2)8-12/h3-8,15-16H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O2S1
Molecular Weight 246.07
AlogP 3.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 40.46
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 24197-34-0
NORMAN SUSDAT
PubChem 618879
ChemSpider 537850.0