1-[(4-chlorophenyl)sulfanyl]butan-2-one

• ChemBase ID: 275243
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: S(c1ccc(Cl)cc1)CC(=O)CC
• Canonical SMILES: CCC(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClOS/c1-2-9(12)7-13-10-5-3-8(11)4-6-10/h3-6H,2,7H2,1H3
• InChIKey: VRLZSLWMAUVOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)sulfanyl]butan-2-one
• IUPAC Traditional name: 1-[(4-chlorophenyl)sulfanyl]butan-2-one
• Synonyms: 1-[(4-chlorophenyl)sulfanyl]butan-2-one

Database IDs

• MDL Number: MFCD16167335
• PubChem SID: 164331153
• PubChem CID: 54593598

CALCULATED PROPERTIES

• Acid pKa: 18.532585
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4023185
• LogD (pH = 7.4): 3.4023185
• Log P: 3.4023185
• Molar Refractivity: 58.0319 cm^3
• Polarizability: 22.671707 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.168

Product Information

• Purity: 95%