Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101005393

Structure

InChI Key ZFGLHALAVZEHQD-UHFFFAOYSA-N
Smiles O=C1C=2C=CC=CC2SN1CN(C)CCO
InChI
InChI=1/C11H14N2O2S/c1-12(6-7-14)8-13-11(15)9-4-2-3-5-10(9)16-13/h2-5,14H,6-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14N2O2S
Molecular Weight 238.08
AlogP 0.94
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 45.47
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 85030-12-2
NORMAN SUSDAT
PubChem 53423486