2-(benzylsulfanyl)acetohydrazide

• ChemBase ID: 27379
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: C(=O)(NN)CSCc1ccccc1
• Canonical SMILES: NNC(=O)CSCc1ccccc1
• InChI: InChI=1S/C9H12N2OS/c10-11-9(12)7-13-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
• InChIKey: SZTZPVACZQKSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(benzylsulfanyl)acetohydrazide
• Synonyms: 2-(Benzylthio)acetohydrazide

Database IDs

• MDL Number: MFCD03946108
• PubChem SID: 160990686
• PubChem CID: 4466810

CALCULATED PROPERTIES

• Acid pKa: 12.852231
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9050701
• LogD (pH = 7.4): 0.90747356
• Log P: 0.90750575
• Molar Refractivity: 56.092 cm^3
• Polarizability: 21.549248 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