2-(2-{[(4-chlorophenyl)sulfanyl]methyl}phenoxy)acetohydrazide

• ChemBase ID: 82661
• Molecular Formular: C15H15ClN2O2S
• Molecular Mass: 322.8098
• Monoisotopic Mass: 322.05427641
• SMILES: O(c1ccccc1CSc1ccc(cc1)Cl)CC(=O)NN
• Canonical SMILES: NNC(=O)COc1ccccc1CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H15ClN2O2S/c16-12-5-7-13(8-6-12)21-10-11-3-1-2-4-14(11)20-9-15(19)18-17/h1-8H,9-10,17H2,(H,18,19)
• InChIKey: OZJNLFBIXACHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(4-chlorophenyl)sulfanyl]methyl}phenoxy)acetohydrazide
• IUPAC Traditional name: 2-(2-{[(4-chlorophenyl)sulfanyl]methyl}phenoxy)acetohydrazide
• Synonyms: 2-(2-{[(4-chlorophenyl)thio]methyl}phenoxy)ethanohydrazide

Database IDs

• CAS Number: 175202-85-4
• MDL Number: MFCD00052139
• PubChem SID: 162069780
• PubChem CID: 2778909

CALCULATED PROPERTIES

• Acid pKa: 11.937084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0416782
• LogD (pH = 7.4): 3.0430672
• Log P: 3.0430965
• Molar Refractivity: 87.1376 cm^3
• Polarizability: 33.6666 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true