N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 696094
• Molecular Formular: C11H15NO3S2
• Molecular Mass: 273.3717
• Monoisotopic Mass: 273.04933535
• SMILES: S1(=O)(=O)CC(CNC(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(Cc1cscc1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H15NO3S2/c13-11(5-9-1-3-16-7-9)12-6-10-2-4-17(14,15)8-10/h1,3,7,10H,2,4-6,8H2,(H,12,13)
• InChIKey: LNZFWJCPWHGFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29419833
• LogD (pH = 7.4): -0.29419833
• Log P: -0.29419833
• Molar Refractivity: 67.1385 cm^3
• Polarizability: 26.604454 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.75
• LOG S: -0.55
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4