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

• ChemBase ID: 249283
• Molecular Formular: C11H13ClFNOS
• Molecular Mass: 261.7434232
• Monoisotopic Mass: 261.03904094
• SMILES: C(=O)(NCCSCc1c(F)cccc1)CCl
• Canonical SMILES: ClCC(=O)NCCSCc1ccccc1F
• InChI: InChI=1S/C11H13ClFNOS/c12-7-11(15)14-5-6-16-8-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,14,15)
• InChIKey: SHJGMCHQCCLCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655674
• PubChem SID: 164305193
• PubChem CID: 4962245

CALCULATED PROPERTIES

• Acid pKa: 12.4423485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2864978
• LogD (pH = 7.4): 2.2864943
• Log P: 2.2864978
• Molar Refractivity: 66.1199 cm^3
• Polarizability: 25.341307 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%