2-chloro-N-(2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)acetamide

• ChemBase ID: 249282
• Molecular Formular: C12H16ClNOS
• Molecular Mass: 257.77954
• Monoisotopic Mass: 257.06411282
• SMILES: C(=O)(NCCSCc1ccc(cc1)C)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1ccc(cc1)C
• InChI: InChI=1S/C12H16ClNOS/c1-10-2-4-11(5-3-10)9-16-7-6-14-12(15)8-13/h2-5H,6-9H2,1H3,(H,14,15)
• InChIKey: BJHCFWDTXAWTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-{[(4-methylphenyl)methyl]sulfanyl}ethyl)acetamide
• Synonyms: 2-chloro-N-{2-[(4-methylbenzyl)thio]ethyl}acetamide

Database IDs

• MDL Number: MFCD06655673
• PubChem SID: 164305192
• PubChem CID: 4962244

CALCULATED PROPERTIES

• Log P: 2.6572173
• Molar Refractivity: 70.9447 cm^3
• Polarizability: 27.389702 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.488489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6572173
• LogD (pH = 7.4): 2.657217

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%