N'-(2-chloroacetyl)-2-(1,1-dioxo-1λ6-thiolan-3-yl)acetohydrazide

• ChemBase ID: 250292
• Molecular Formular: C8H13ClN2O4S
• Molecular Mass: 268.71782
• Monoisotopic Mass: 268.02845559
• SMILES: S1(=O)(=O)CC(CC(=O)NNC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NNC(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C8H13ClN2O4S/c9-4-8(13)11-10-7(12)3-6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,12)(H,11,13)
• InChIKey: MGCDVZHSWZKVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetohydrazide
• Synonyms: 2-chloro-N'-[(1,1-dioxidotetrahydrothien-3-yl)acetyl]acetohydrazide

Database IDs

• MDL Number: MFCD07344332
• PubChem SID: 164306202
• PubChem CID: 16226742

CALCULATED PROPERTIES

• Acid pKa: 7.6768575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9630954
• LogD (pH = 7.4): -2.1194925
• Log P: -1.9605442
• Molar Refractivity: 58.0873 cm^3
• Polarizability: 23.43267 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): -2.743

Product Information

• Purity: 95%