2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 82796
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: N1(C(=O)CSCCOc2ccccc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CSCCOc1ccccc1
• InChI: InChI=1S/C15H21NO2S/c17-15(16-9-5-2-6-10-16)13-19-12-11-18-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2
• InChIKey: WKDDTDAMWMQLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(2-phenoxyethyl)sulfanyl]-1-(piperidin-1-yl)ethanone
• Synonyms: 2-[(2-phenoxyethyl)thio]-1-piperidinoethan-1-one

Database IDs

• MDL Number: MFCD00113478
• PubChem SID: 162069915
• PubChem CID: 2779108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2653687
• LogD (pH = 7.4): 2.2653687
• Log P: 2.2653687
• Molar Refractivity: 79.6369 cm^3
• Polarizability: 31.122368 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true