N-(1,1-dioxo-1λ6-thiolan-3-yl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 257457
• Molecular Formular: C7H15ClN2O3S
• Molecular Mass: 242.7236
• Monoisotopic Mass: 242.04919103
• SMILES: S1(=O)(=O)CC(NC(=O)CNC)CC1.Cl
• Canonical SMILES: CNCC(=O)NC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C7H14N2O3S.ClH/c1-8-4-7(10)9-6-2-3-13(11,12)5-6;/h6,8H,2-5H2,1H3,(H,9,10);1H
• InChIKey: NPGYQYGJZBDLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505441
• PubChem SID: 164313367
• PubChem CID: 42913513

CALCULATED PROPERTIES

• Acid pKa: 14.798638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.3847814
• LogD (pH = 7.4): -3.7442021
• Log P: -2.518078
• Molar Refractivity: 48.0479 cm^3
• Polarizability: 19.89596 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.228

Product Information

• Purity: 95%