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

• ChemBase ID: 27395
• Molecular Formular: C9H11BrN2OS
• Molecular Mass: 275.16544
• Monoisotopic Mass: 273.97754598
• SMILES: C(=O)(NN)CSCc1ccc(Br)cc1
• Canonical SMILES: NNC(=O)CSCc1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrN2OS/c10-8-3-1-7(2-4-8)5-14-6-9(13)12-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: UWHWAALVWHRJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)methyl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[(4-bromophenyl)methyl]sulfanyl}acetohydrazide
• Synonyms: 2-[(4-Bromobenzyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD04058245
• PubChem SID: 160990702
• PubChem CID: 17373786

CALCULATED PROPERTIES

• Acid pKa: 11.863456
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6738222
• LogD (pH = 7.4): 1.6762139
• Log P: 1.6762584
• Molar Refractivity: 63.7148 cm^3
• Polarizability: 24.358252 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