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

Structure

InChI Key NTTNPAOBBWQSPN-UHFFFAOYSA-N
Smiles O=C(C)CC(SCC=1OC=CC1)(C)C
InChI
InChI=1/C11H16O2S/c1-9(12)7-11(2,3)14-8-10-5-4-6-13-10/h4-6H,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O2S
Molecular Weight 212.09
AlogP 3.27
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 30.21
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 64835-96-7
NORMAN SUSDAT
PubChem 3017542