2-[(2-methoxyphenyl)sulfanyl]acetohydrazide

• ChemBase ID: 244666
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: C(=O)(NN)CSc1c(OC)cccc1
• Canonical SMILES: NNC(=O)CSc1ccccc1OC
• InChI: InChI=1S/C9H12N2O2S/c1-13-7-4-2-3-5-8(7)14-6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)
• InChIKey: SQBJZXMIULOBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(2-methoxyphenyl)sulfanyl]acetohydrazide
• Synonyms: 2-[(2-methoxyphenyl)sulfanyl]acetohydrazide

Database IDs

• MDL Number: MFCD18373529
• PubChem SID: 164300576
• PubChem CID: 63581470

CALCULATED PROPERTIES

• Acid pKa: 12.303283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5045903
• LogD (pH = 7.4): 0.50698704
• Log P: 0.5070228
• Molar Refractivity: 57.8186 cm^3
• Polarizability: 22.221737 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%