1-(4-fluorophenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ6,1,3-[1λ6]thieno[3,4-d]imidazole-5,5-dione

• ChemBase ID: 122089
• Molecular Formular: C11H11FN2O2S2
• Molecular Mass: 286.3456432
• Monoisotopic Mass: 286.02459782
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1ccc(cc1)F
• Canonical SMILES: SC1=NC2C(N1c1ccc(cc1)F)CS(=O)(=O)C2
• InChI: InChI=1S/C11H11FN2O2S2/c12-7-1-3-8(4-2-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
• InChIKey: JBVOVVFASGLAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-sulfanyl-1H,3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-sulfanyl-3aH,4H,6H,6aH-5λ^6,1,3-[1λ^6]thieno[3,4-d]imidazole-5,5-dione
• Synonyms: 1-(4-fluorophenyl)-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide

Database IDs

• PubChem SID: 162216442
• PubChem CID: 16394789

CALCULATED PROPERTIES

• Acid pKa: 6.4693656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3141246
• LogD (pH = 7.4): 0.5920813
• Log P: 1.3562058
• Molar Refractivity: 68.5675 cm^3
• Polarizability: 26.959425 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true