2-chloro-N-(4-chloro-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase ID: 236806
• Molecular Formular: C6H9Cl2NO3S
• Molecular Mass: 246.11156
• Monoisotopic Mass: 244.96801951
• SMILES: S1(=O)(=O)CC(C(C1)Cl)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC1CS(=O)(=O)CC1Cl
• InChI: InChI=1S/C6H9Cl2NO3S/c7-1-6(10)9-5-3-13(11,12)2-4(5)8/h4-5H,1-3H2,(H,9,10)
• InChIKey: XPRVHYWQGSYRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: 2-chloro-N-(4-chloro-1,1-dioxidotetrahydrothien-3-yl)acetamide

Database IDs

• MDL Number: MFCD05694679
• PubChem SID: 164292716
• PubChem CID: 3794742

CALCULATED PROPERTIES

• Acid pKa: 9.782102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8249078
• LogD (pH = 7.4): -0.8264802
• Log P: -0.82488763
• Molar Refractivity: 48.4013 cm^3
• Polarizability: 20.410036 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 190°C
• Hydrophobicity(logP): -0.746

Product Information

• Purity: 95%