2-chloro-N-[3-(phenylsulfanyl)propyl]acetamide

• ChemBase ID: 251614
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: C(=O)(NCCCSc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCCSc1ccccc1
• InChI: InChI=1S/C11H14ClNOS/c12-9-11(14)13-7-4-8-15-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: LDTMFGJIMADLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(phenylsulfanyl)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(phenylsulfanyl)propyl]acetamide
• Synonyms: 2-chloro-N-[3-(phenylthio)propyl]acetamide

Database IDs

• MDL Number: MFCD07847848
• PubChem SID: 164307524
• PubChem CID: 9106530

CALCULATED PROPERTIES

• Acid pKa: 13.288545
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1168513
• LogD (pH = 7.4): 2.1168509
• Log P: 2.1168513
• Molar Refractivity: 65.8783 cm^3
• Polarizability: 25.610445 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%