2-chloro-N-[2-(phenylsulfanyl)ethyl]acetamide

• ChemBase ID: 249499
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: C(=O)(NCCSc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCSc1ccccc1
• InChI: InChI=1S/C10H12ClNOS/c11-8-10(13)12-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: AEPXLHRUYZOFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655855
• PubChem SID: 164305409
• PubChem CID: 4962432

CALCULATED PROPERTIES

• Acid pKa: 13.156592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9009842
• LogD (pH = 7.4): 1.9009835
• Log P: 1.9009842
• Molar Refractivity: 61.1669 cm^3
• Polarizability: 23.772972 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131°C
• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%