2-chloro-N-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase ID: 251521
• Molecular Formular: C11H14ClNOS
• Molecular Mass: 243.75296
• Monoisotopic Mass: 243.04846275
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C11H14ClNOS/c1-13(11(14)7-12)8-9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3
• InChIKey: FUPYLSPCVMCPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-methyl-N-[4-(methylthio)benzyl]acetamide

Database IDs

• MDL Number: MFCD08271731
• PubChem SID: 164307431
• PubChem CID: 9317135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.307098
• LogD (pH = 7.4): 2.307098
• Log P: 2.307098
• Molar Refractivity: 66.384 cm^3
• Polarizability: 25.605106 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%