2-chloro-N-[2-(phenylsulfanyl)phenyl]propanamide

• ChemBase ID: 251731
• Molecular Formular: C15H14ClNOS
• Molecular Mass: 291.79576
• Monoisotopic Mass: 291.04846275
• SMILES: C(=O)(Nc1c(Sc2ccccc2)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1Sc1ccccc1
• InChI: InChI=1S/C15H14ClNOS/c1-11(16)15(18)17-13-9-5-6-10-14(13)19-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,18)
• InChIKey: IBLDQWLDRMLMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(phenylsulfanyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-(phenylsulfanyl)phenyl]propanamide
• Synonyms: 2-chloro-N-[2-(phenylthio)phenyl]propanamide

Database IDs

• MDL Number: MFCD08261040
• PubChem SID: 164307641
• PubChem CID: 16226988

CALCULATED PROPERTIES

• Acid pKa: 12.357346
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5058136
• LogD (pH = 7.4): 4.5058093
• Log P: 4.5058136
• Molar Refractivity: 82.8522 cm^3
• Polarizability: 31.497036 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.441

Product Information

• Purity: 95%