4-(phenylsulfanyl)piperidine

• ChemBase ID: 812008
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C1(CCNCC1)Sc1ccccc1
• Canonical SMILES: N1CCC(CC1)Sc1ccccc1
• InChI: InChI=1S/C11H15NS/c1-2-4-10(5-3-1)13-11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
• InChIKey: CMFUYNUDGNDTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)piperidine
• IUPAC Traditional name: 4-(phenylsulfanyl)piperidine
• Synonyms: 4-PHENYLSULFANYL-PIPERIDINE

Database IDs

• CAS Number: 101798-65-6

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

Product Information

• Purity: 98%