2-[(4-methylphenyl)sulfanyl]acetohydrazide

• ChemBase ID: 233141
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=O)(NN)CSc1ccc(cc1)C
• Canonical SMILES: NNC(=O)CSc1ccc(cc1)C
• InChI: InChI=1S/C9H12N2OS/c1-7-2-4-8(5-3-7)13-6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: ARDMGTOWLCOGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]acetohydrazide
• Synonyms: 2-[(4-methylphenyl)thio]acetohydrazide

Database IDs

• CAS Number: 14776-65-9
• MDL Number: MFCD01176458
• PubChem SID: 164289051
• PubChem CID: 2463153

CALCULATED PROPERTIES

• Acid pKa: 12.724802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.175683
• LogD (pH = 7.4): 1.1780828
• Log P: 1.1781155
• Molar Refractivity: 56.3966 cm^3
• Polarizability: 21.452402 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%