2-chloro-N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]acetamide

• ChemBase ID: 260617
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: S1(=O)(=O)CC(CNC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H12ClNO3S/c8-3-7(10)9-4-6-1-2-13(11,12)5-6/h6H,1-5H2,(H,9,10)
• InChIKey: DDFISWXDPUHHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1,1-dioxo-1$l^{6}-thiolan-3-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD12401804
• PubChem SID: 164316527
• PubChem CID: 54592478

CALCULATED PROPERTIES

• Acid pKa: 12.598876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3716363
• LogD (pH = 7.4): -1.3716388
• Log P: -1.3716363
• Molar Refractivity: 50.064 cm^3
• Polarizability: 20.281301 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.153

Product Information

• Purity: 95%