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

• ChemBase ID: 121232
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: S1(=O)(=O)CC(NC(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H14N2O3S/c1-8-4-7(10)9-6-2-3-13(11,12)5-6/h6,8H,2-5H2,1H3,(H,9,10)
• InChIKey: SZJSMBPLUWLLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215585
• PubChem CID: 24690088

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