2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetohydrazide

• ChemBase ID: 27398
• Molecular Formular: C9H10Cl2N2OS
• Molecular Mass: 265.1595
• Monoisotopic Mass: 263.98908931
• SMILES: c1(c(Cl)cccc1Cl)CSCC(=O)NN
• Canonical SMILES: NNC(=O)CSCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H10Cl2N2OS/c10-7-2-1-3-8(11)6(7)4-15-5-9(14)13-12/h1-3H,4-5,12H2,(H,13,14)
• InChIKey: OTWIZTQMOXZJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[(2,6-dichlorophenyl)methyl]sulfanyl}acetohydrazide
• Synonyms: 2-[(2,6-Dichlorobenzyl)thio]acetohydrazide

Database IDs

• MDL Number: MFCD00118656
• PubChem SID: 160990705
• PubChem CID: 2803359

CALCULATED PROPERTIES

• Acid pKa: 11.1720085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1131563
• LogD (pH = 7.4): 2.1154969
• Log P: 2.115595
• Molar Refractivity: 65.7016 cm^3
• Polarizability: 25.355164 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