Keyword(s): Human Metabolites
Molecule Category Free-form
UNII T5K55QHA7G
EPA CompTox DTXSID6051801

Structure

InChI Key OLQHDKQJHKZUNN-UHFFFAOYSA-N
Smiles O=S1(=O)CCN(CC1)c1ccccc1
InChI
InChI=1S/C10H13NO2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O2S1
Molecular Weight 211.07
AlogP 0.92
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 37.38
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 17688-68-5
NORMAN SUSDAT
FDA SRS T5K55QHA7G
PubChem 87241
ChemSpider 78698.0