4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine

• ChemBase ID: 129736
• Molecular Formular: C18H21NS
• Molecular Mass: 283.43104
• Monoisotopic Mass: 283.13947068
• SMILES: Cc1ccc(cc1)Sc1c(C2CCNCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)Sc1ccccc1C1CCNCC1
• InChI: InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
• InChIKey: CVASBKDYSQKLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-methylphenyl)sulfanyl]phenyl}piperidine
• IUPAC Traditional name: tedatioxetine
• Synonyms: Lu AA24530; Lu-AA-24530; Tedatioxetine

Database IDs

• CAS Number: 508233-95-2
• PubChem SID: 162224025
• PubChem CID: 9878913
• Chemspider ID: 8054590
• KEGG ID: D10170
• Wikipedia Title: Tedatioxetine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5603889
• LogD (pH = 7.4): 2.246391
• Log P: 4.780482
• Molar Refractivity: 89.2043 cm^3
• Polarizability: 34.728683 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Investigational