2-chloro-N-{[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide

• ChemBase ID: 251503
• Molecular Formular: C10H17ClN2O4S
• Molecular Mass: 296.77098
• Monoisotopic Mass: 296.05975571
• SMILES: S1(=O)(=O)CC(NC(=O)CN(C(=O)CCl)CC)CC1
• Canonical SMILES: CCN(C(=O)CCl)CC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C10H17ClN2O4S/c1-2-13(10(15)5-11)6-9(14)12-8-3-4-18(16,17)7-8/h8H,2-7H2,1H3,(H,12,14)
• InChIKey: LRQJYPWDRMIEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-{[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]methyl}-N-ethylacetamide
• Synonyms: 2-chloro-N-{2-[(1,1-dioxidotetrahydrothien-3-yl)amino]-2-oxoethyl}-N-ethylacetamide

Database IDs

• MDL Number: MFCD07838299
• PubChem SID: 164307413
• PubChem CID: 16226880

CALCULATED PROPERTIES

• Acid pKa: 14.210838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.013984
• LogD (pH = 7.4): -2.0139842
• Log P: -2.013984
• Molar Refractivity: 67.1156 cm^3
• Polarizability: 27.053576 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.037

Product Information

• Purity: 95%