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

• ChemBase ID: 236605
• Molecular Formular: C7H12ClNO3S
• Molecular Mass: 225.69308
• Monoisotopic Mass: 225.02264193
• SMILES: S1(=O)(=O)CC(NC(=O)CCl)(CC1)C
• Canonical SMILES: ClCC(=O)NC1(C)CCS(=O)(=O)C1
• InChI: InChI=1S/C7H12ClNO3S/c1-7(9-6(10)4-8)2-3-13(11,12)5-7/h2-5H2,1H3,(H,9,10)
• InChIKey: FFMVOZWDRNWBKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05668169
• PubChem SID: 164292515
• PubChem CID: 2772280

CALCULATED PROPERTIES

• Acid pKa: 11.229995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2086089
• LogD (pH = 7.4): -1.2086651
• Log P: -1.2086082
• Molar Refractivity: 49.305 cm^3
• Polarizability: 20.281301 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -0.91

Product Information

• Purity: 95%