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

• ChemBase ID: 249695
• Molecular Formular: C9H14ClNO3S
• Molecular Mass: 251.73036
• Monoisotopic Mass: 251.03829199
• SMILES: S1(=O)(=O)CC(N(C2CC2)C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)C1CC1
• InChI: InChI=1S/C9H14ClNO3S/c10-5-9(12)11(7-1-2-7)8-3-4-15(13,14)6-8/h7-8H,1-6H2
• InChIKey: KGDLPWHPLVKFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313041
• PubChem SID: 164305605
• PubChem CID: 4962601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7999442
• LogD (pH = 7.4): -0.7999442
• Log P: -0.7999442
• Molar Refractivity: 56.7747 cm^3
• Polarizability: 23.211174 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.688

Product Information

• Purity: 95%