N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 690995
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)Cc1sccc1
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1cccs1
• InChI: InChI=1S/C11H15NO4S2/c1-16-10-7-18(14,15)6-9(10)12-11(13)5-8-3-2-4-17-8/h2-4,9-10H,5-7H2,1H3,(H,12,13)/t9-,10-/m1/s1
• InChIKey: ZCVUYURMEOKVBE-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.962285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32647565
• LogD (pH = 7.4): -0.3264767
• Log P: -0.32647562
• Molar Refractivity: 66.9601 cm^3
• Polarizability: 27.35121 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -0.58
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4