2-[(4-nitrophenyl)sulfanyl]acetohydrazide hydrochloride

• ChemBase ID: 246284
• Molecular Formular: C8H10ClN3O3S
• Molecular Mass: 263.7013
• Monoisotopic Mass: 263.01313988
• SMILES: [N+](=O)(c1ccc(SCC(=O)NN)cc1)[O-].Cl
• Canonical SMILES: NNC(=O)CSc1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H9N3O3S.ClH/c9-10-8(12)5-15-7-3-1-6(2-4-7)11(13)14;/h1-4H,5,9H2,(H,10,12);1H
• InChIKey: GCJTZTPPIDBHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)sulfanyl]acetohydrazide hydrochloride
• IUPAC Traditional name: 2-[(4-nitrophenyl)sulfanyl]acetohydrazide hydrochloride
• Synonyms: 2-[(4-nitrophenyl)sulfanyl]acetohydrazide hydrochloride

Database IDs

• MDL Number: MFCD23144270
• PubChem SID: 164302194
• PubChem CID: 71757939

CALCULATED PROPERTIES

• Acid pKa: 11.43989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6022441
• LogD (pH = 7.4): 0.604611
• Log P: 0.6046783
• Molar Refractivity: 58.6801 cm^3
• Polarizability: 21.628326 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%