1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine

• ChemBase ID: 130173
• Molecular Formular: C18H22N2S
• Molecular Mass: 298.44568
• Monoisotopic Mass: 298.15036971
• SMILES: Cc1cc(C)ccc1Sc1c(N2CCNCC2)cccc1
• Canonical SMILES: Cc1ccc(c(c1)C)Sc1ccccc1N1CCNCC1
• InChI: InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
• InChIKey: YQNWZWMKLDQSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine
• IUPAC Traditional name: vortioxetine
• Synonyms: 1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine; Lu AA21004; Vortioxetine

Database IDs

• CAS Number: 508233-74-7
• PubChem SID: 162224457
• PubChem CID: 9966051
• Chemspider ID: 26286009
• KEGG ID: D10184
• Wikipedia Title: Vortioxetine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7707429
• LogD (pH = 7.4): 3.306266
• Log P: 4.7609534
• Molar Refractivity: 94.0085 cm^3
• Polarizability: 35.843258 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Investigational New Drug

Product Information

• Purity: 95+%