2-[(2,5-dichlorophenyl)sulfanyl]acetohydrazide

• ChemBase ID: 233139
• Molecular Formular: C8H8Cl2N2OS
• Molecular Mass: 251.13292
• Monoisotopic Mass: 249.97343925
• SMILES: C(=O)(NN)CSc1cc(ccc1Cl)Cl
• Canonical SMILES: NNC(=O)CSc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H8Cl2N2OS/c9-5-1-2-6(10)7(3-5)14-4-8(13)12-11/h1-3H,4,11H2,(H,12,13)
• InChIKey: NJIMVEJPWZFENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dichlorophenyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(2,5-dichlorophenyl)sulfanyl]acetohydrazide
• Synonyms: 2-[(2,5-dichlorophenyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD02249882
• PubChem SID: 164289049
• PubChem CID: 3673396

CALCULATED PROPERTIES

• Acid pKa: 10.915688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.870345
• LogD (pH = 7.4): 1.8726307
• Log P: 1.8727834
• Molar Refractivity: 60.965 cm^3
• Polarizability: 23.515577 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.146

Product Information

• Purity: 95%