3-[(4-fluorophenyl)sulfanyl]propanehydrazide

• ChemBase ID: 233145
• Molecular Formular: C9H11FN2OS
• Molecular Mass: 214.2598432
• Monoisotopic Mass: 214.0576122
• SMILES: C(=O)(CCSc1ccc(F)cc1)NN
• Canonical SMILES: NNC(=O)CCSc1ccc(cc1)F
• InChI: InChI=1S/C9H11FN2OS/c10-7-1-3-8(4-2-7)14-6-5-9(13)12-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: AOHUEWLERUBZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)sulfanyl]propanehydrazide
• IUPAC Traditional name: 3-[(4-fluorophenyl)sulfanyl]propanehydrazide
• Synonyms: 3-[(4-fluorophenyl)thio]propanohydrazide

Database IDs

• MDL Number: MFCD06654999
• PubChem SID: 164289055
• PubChem CID: 3790953

CALCULATED PROPERTIES

• Acid pKa: 11.893822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2494186
• LogD (pH = 7.4): 1.2519196
• Log P: 1.2519647
• Molar Refractivity: 56.1728 cm^3
• Polarizability: 21.219688 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%