Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H93K9455DD
EPA CompTox DTXSID50862014

Structure

InChI Key IZLPZXSZLLELBJ-UHFFFAOYSA-N
Smiles CCCCSc1ccc(cc1)C(SCCN(C)C)c1ccccc1
InChI
InChI=1/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H29N1S2
Molecular Weight 359.17
AlogP 5.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 3.24
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 486-17-9
NORMAN SUSDAT
FDA SRS H93K9455DD
PubChem 10240
ChemSpider 9823.0