1-(4-chlorophenyl)-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 254930
• Molecular Formular: C14H11ClOS
• Molecular Mass: 262.75454
• Monoisotopic Mass: 262.02191365
• SMILES: C(=O)(c1ccc(cc1)Cl)CSc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C14H11ClOS/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: VTVZUQKWCBSTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-(phenylsulfanyl)ethanone
• Synonyms: 1-(4-chlorophenyl)-2-(phenylthio)ethanone

Database IDs

• MDL Number: MFCD00967001
• PubChem SID: 164310840
• PubChem CID: 3365601

CALCULATED PROPERTIES

• Acid pKa: 14.998125
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.126396
• LogD (pH = 7.4): 4.126396
• Log P: 4.126396
• Molar Refractivity: 73.671 cm^3
• Polarizability: 28.567589 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.448

Product Information

• Purity: 95%