4-{[(4-chlorophenyl)sulfanyl]methyl}benzohydrazide

• ChemBase ID: 230499
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: C(=O)(c1ccc(CSc2ccc(Cl)cc2)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2OS/c15-12-5-7-13(8-6-12)19-9-10-1-3-11(4-2-10)14(18)17-16/h1-8H,9,16H2,(H,17,18)
• InChIKey: BKTLQTRTTMVFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)sulfanyl]methyl}benzohydrazide
• IUPAC Traditional name: 4-{[(4-chlorophenyl)sulfanyl]methyl}benzohydrazide
• Synonyms: 4-(4-Chloro-phenylsulfanylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD02714397
• PubChem SID: 164286409
• PubChem CID: 2333475

CALCULATED PROPERTIES

• Acid pKa: 14.3822975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3794787
• LogD (pH = 7.4): 3.380356
• Log P: 3.3803673
• Molar Refractivity: 81.846 cm^3
• Polarizability: 30.922081 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 3.161

Product Information

• Purity: 95%