4-[(2-chlorophenyl)sulfanyl]piperidine hydrochloride

• ChemBase ID: 76275
• Molecular Formular: C11H15Cl2NS
• Molecular Mass: 264.2145
• Monoisotopic Mass: 263.03022585
• SMILES: S(c1ccccc1Cl)C1CCNCC1.Cl
• Canonical SMILES: Clc1ccccc1SC1CCNCC1.Cl
• InChI: InChI=1S/C11H14ClNS.ClH/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9;/h1-4,9,13H,5-8H2;1H
• InChIKey: MDEROWMZTRTVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)sulfanyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-chlorophenyl)sulfanyl]piperidine hydrochloride
• Synonyms: 4-(2-chlorophenylsulphanyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD03840150
• PubChem SID: 162041182
• PubChem CID: 17749802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5755893
• LogD (pH = 7.4): 0.15102045
• Log P: 2.6417098
• Molar Refractivity: 63.8765 cm^3
• Polarizability: 25.25439 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true