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

• ChemBase ID: 249333
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: N#Cc1c(CSCCNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCCSCc1ccccc1C#N
• InChI: InChI=1S/C12H13ClN2OS/c13-7-12(16)15-5-6-17-9-11-4-2-1-3-10(11)8-14/h1-4H,5-7,9H2,(H,15,16)
• InChIKey: UKIHPRIAZKEALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655716
• PubChem SID: 164305243
• PubChem CID: 4962288

CALCULATED PROPERTIES

• Acid pKa: 12.139332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9998919
• LogD (pH = 7.4): 1.999885
• Log P: 1.999892
• Molar Refractivity: 71.6251 cm^3
• Polarizability: 27.469591 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%