2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}acetohydrazide

• ChemBase ID: 27400
• Molecular Formular: C9H10ClFN2OS
• Molecular Mass: 248.7049032
• Monoisotopic Mass: 248.01863985
• SMILES: C(=O)(NN)CSCc1c(cc(cc1)F)Cl
• Canonical SMILES: NNC(=O)CSCc1ccc(cc1Cl)F
• InChI: InChI=1S/C9H10ClFN2OS/c10-8-3-7(11)2-1-6(8)4-15-5-9(14)13-12/h1-3H,4-5,12H2,(H,13,14)
• InChIKey: MTARXILBXADVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}acetohydrazide
• Synonyms: 2-[(2-Chloro-4-fluorobenzyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD04057822
• PubChem SID: 160990707
• PubChem CID: 17373043

CALCULATED PROPERTIES

• Acid pKa: 11.140951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6518131
• LogD (pH = 7.4): 1.6541489
• Log P: 1.6542524
• Molar Refractivity: 61.1132 cm^3
• Polarizability: 23.176365 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