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

• ChemBase ID: 122084
• Molecular Formular: C11H10Cl2N2O2S2
• Molecular Mass: 337.2453
• Monoisotopic Mass: 335.95607493
• SMILES: N1(C(=NC2C1CS(=O)(=O)C2)S)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: SC1=NC2C(N1c1cccc(c1Cl)Cl)CS(=O)(=O)C2
• InChI: InChI=1S/C11H10Cl2N2O2S2/c12-6-2-1-3-8(10(6)13)15-9-5-19(16,17)4-7(9)14-11(15)18/h1-3,7,9H,4-5H2,(H,14,18)
• InChIKey: PPZWBPSMPZTHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216437
• PubChem CID: 16394783

CALCULATED PROPERTIES

• Acid pKa: 6.273978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.359592
• LogD (pH = 7.4): 1.5573635
• Log P: 2.4215932
• Molar Refractivity: 77.9607 cm^3
• Polarizability: 31.10861 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true