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

• ChemBase ID: 122087
• Molecular Formular: C11H10ClFN2O2S2
• Molecular Mass: 320.7907032
• Monoisotopic Mass: 319.98562547
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1cc(c(cc1)Cl)F
• Canonical SMILES: SC1=NC2C(N1c1ccc(c(c1)F)Cl)CS(=O)(=O)C2
• InChI: InChI=1S/C11H10ClFN2O2S2/c12-7-2-1-6(3-8(7)13)15-10-5-19(16,17)4-9(10)14-11(15)18/h1-3,9-10H,4-5H2,(H,14,18)
• InChIKey: KCTMITDFTJLJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216440
• PubChem CID: 16394784

CALCULATED PROPERTIES

• Acid pKa: 6.272971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8994585
• LogD (pH = 7.4): 1.0976503
• Log P: 1.9602505
• Molar Refractivity: 73.3723 cm^3
• Polarizability: 28.923483 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true