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

• ChemBase ID: 251770
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S1(=O)(=O)CC(N(C(=O)CCl)Cc2occc2)CC1
• Canonical SMILES: ClCC(=O)N(C1CCS(=O)(=O)C1)Cc1ccco1
• InChI: InChI=1S/C11H14ClNO4S/c12-6-11(14)13(7-10-2-1-4-17-10)9-3-5-18(15,16)8-9/h1-2,4,9H,3,5-8H2
• InChIKey: ODAPSTWZJXRYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05668166
• PubChem SID: 164307680
• PubChem CID: 2772274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.480789
• LogD (pH = 7.4): -0.480789
• Log P: -0.480789
• Molar Refractivity: 66.567 cm^3
• Polarizability: 26.736784 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%