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

Structure

InChI Key ZSBNXOIAJFVXMP-UHFFFAOYSA-N
Smiles Cc1ccc(cc1[S-])C(C)(C)C
InChI
InChI=1S/C11H16S/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7,12H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16S1
Molecular Weight 180.1
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 7340-90-1
NORMAN SUSDAT