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

• ChemBase ID: 113686
• Molecular Formular: C6H10ClNO3S
• Molecular Mass: 211.6665
• Monoisotopic Mass: 211.00699187
• SMILES: S1(=O)(=O)CC(NC(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H10ClNO3S/c7-3-6(9)8-5-1-2-12(10,11)4-5/h5H,1-4H2,(H,8,9)
• InChIKey: NMYROJFXBFTDBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• Synonyms: 2-Chloro-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide; 2-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide; 2-Chloro-N-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-acetamide

Database IDs

• CAS Number: 5612-41-9
• MDL Number: MFCD03965857
• PubChem SID: 162098044
• PubChem CID: 2772169

CALCULATED PROPERTIES

• Acid pKa: 12.28408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4891849
• LogD (pH = 7.4): -1.4891899
• Log P: -1.4891849
• Molar Refractivity: 44.6668 cm^3
• Polarizability: 18.471554 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 98°C
• Partition Coefficient: -0.658
• Hydrophobicity(logP): -1.429

Product Information

• Purity: 95%; 95+%