4-[(4-chlorophenyl)sulfanyl]piperidine

• ChemBase ID: 241489
• Molecular Formular: C11H14ClNS
• Molecular Mass: 227.75356
• Monoisotopic Mass: 227.05354813
• SMILES: N1CCC(Sc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)SC1CCNCC1
• InChI: InChI=1S/C11H14ClNS/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11,13H,5-8H2
• InChIKey: DORGHGOWHFHJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]piperidine
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]piperidine
• Synonyms: 4-[(4-chlorophenyl)sulfanyl]piperidine

Database IDs

• MDL Number: MFCD04115009
• PubChem SID: 164297399
• PubChem CID: 3755078

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.576058
• LogD (pH = 7.4): 0.14401843
• Log P: 2.6417098
• Molar Refractivity: 63.8765 cm^3
• Polarizability: 25.237675 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 3.082

Product Information

• Purity: 95%