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

• ChemBase ID: 251568
• Molecular Formular: C9H16ClNO4S
• Molecular Mass: 269.74564
• Monoisotopic Mass: 269.04885668
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)CCOC)CC1
• Canonical SMILES: COCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• InChI: InChI=1S/C9H16ClNO4S/c1-15-4-3-11(9(12)6-10)8-2-5-16(13,14)7-8/h8H,2-7H2,1H3
• InChIKey: VPLVJJBODXVKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07440312
• PubChem SID: 164307478
• PubChem CID: 16226902

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3124843
• LogD (pH = 7.4): -1.3124843
• Log P: -1.3124843
• Molar Refractivity: 60.607 cm^3
• Polarizability: 24.670794 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.622

Product Information

• Purity: 95%