2-phenyl-2-(phenylsulfanyl)acetohydrazide

• ChemBase ID: 27105
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: C(=O)(C(Sc1ccccc1)c1ccccc1)NN
• Canonical SMILES: NNC(=O)C(c1ccccc1)Sc1ccccc1
• InChI: InChI=1S/C14H14N2OS/c15-16-14(17)13(11-7-3-1-4-8-11)18-12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)
• InChIKey: BLBSXELGHYWXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(phenylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-phenyl-2-(phenylsulfanyl)acetohydrazide
• Synonyms: 2-Phenyl-2-(phenylthio)acetohydrazide

Database IDs

• CAS Number: 32121-53-2
• MDL Number: MFCD03422929
• PubChem SID: 160990412
• PubChem CID: 287838

CALCULATED PROPERTIES

• Acid pKa: 12.546113
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.599461
• LogD (pH = 7.4): 2.6010997
• Log P: 2.6011236
• Molar Refractivity: 75.7133 cm^3
• Polarizability: 29.2938 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false