Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1H15E85N9B
EPA CompTox DTXSID2058201

Structure

InChI Key BXEHUCNTIZGSOJ-UHFFFAOYSA-N
Smiles CCN(C(C)C(C)C)C(=O)SCc1ccccc1
InChI
InChI=1S/C15H23NOS/c1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H23N1O1S1
Molecular Weight 265.15
AlogP 4.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 20.31
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 85785-20-2
NORMAN SUSDAT
FDA SRS 1H15E85N9B
PubChem 91740
ChemSpider 82838.0