4-(phenylsulfanyl)piperidine hydrochloride

• ChemBase ID: 76278
• Molecular Formular: C11H16ClNS
• Molecular Mass: 229.76944
• Monoisotopic Mass: 229.0691982
• SMILES: N1CCC(Sc2ccccc2)CC1.Cl
• Canonical SMILES: N1CCC(CC1)Sc1ccccc1.Cl
• InChI: InChI=1S/C11H15NS.ClH/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: PIKSGAGHYJVJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(phenylsulfanyl)piperidine hydrochloride
• Synonyms: 4-(Phenylsulphanyl)piperidine hydrochloride; Phenyl piperidin-4-yl sulphide hydrochloride; 4-(Phenylthio)piperidine hydrochloride; 4-(phenylsulfanyl)piperidine hydrochloride

Database IDs

• CAS Number: 101798-66-7; 101798-65-6
• MDL Number: MFCD03840144
• PubChem SID: 162041185
• PubChem CID: 17749798

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.18011
• LogD (pH = 7.4): -0.46013743
• Log P: 2.0376651
• Molar Refractivity: 59.0717 cm^3
• Polarizability: 23.4168 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163°C
• Hydrophobicity(logP): 2.313

Safety Information

• Storage Warning: Harmful/Irritant/Stench

Product Information

• Purity: 95%