1-[2-chloro-4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 264860
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: c1(c(cc(cc1)SC)Cl)C(=O)C
• Canonical SMILES: CSc1ccc(c(c1)Cl)C(=O)C
• InChI: InChI=1S/C9H9ClOS/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
• InChIKey: YZLNUKOPZVCGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-chloro-4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 1-[2-chloro-4-(methylsulfanyl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD19981474
• PubChem SID: 164320770
• PubChem CID: 61794434

CALCULATED PROPERTIES

• Acid pKa: 15.609088
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7631552
• LogD (pH = 7.4): 2.7631552
• Log P: 2.7631552
• Molar Refractivity: 54.0245 cm^3
• Polarizability: 20.83009 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%