2-{[(3-chlorophenyl)methyl]sulfanyl}acetohydrazide

• ChemBase ID: 27386
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: C(=O)(NN)CSCc1cc(Cl)ccc1
• Canonical SMILES: NNC(=O)CSCc1cccc(c1)Cl
• InChI: InChI=1S/C9H11ClN2OS/c10-8-3-1-2-7(4-8)5-14-6-9(13)12-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: RIDIBLZTBMHBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chlorophenyl)methyl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[(3-chlorophenyl)methyl]sulfanyl}acetohydrazide
• Synonyms: 2-[(3-Chlorobenzyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD01103746
• PubChem SID: 160990693
• PubChem CID: 3251988

CALCULATED PROPERTIES

• Acid pKa: 11.889891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5091141
• LogD (pH = 7.4): 1.5115067
• Log P: 1.5115504
• Molar Refractivity: 60.8968 cm^3
• Polarizability: 23.42968 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