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

• ChemBase ID: 122095
• Molecular Formular: C11H11BrN2O2S2
• Molecular Mass: 347.25124
• Monoisotopic Mass: 345.9445316
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1C(=NC2C1CS(=O)(=O)C2)S
• InChI: InChI=1S/C11H11BrN2O2S2/c12-7-2-1-3-8(4-7)14-10-6-18(15,16)5-9(10)13-11(14)17/h1-4,9-10H,5-6H2,(H,13,17)
• InChIKey: BKUSPAWVPHUXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216448
• PubChem CID: 3706031

CALCULATED PROPERTIES

• Acid pKa: 6.4685187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9406565
• LogD (pH = 7.4): 1.2144428
• Log P: 1.9822565
• Molar Refractivity: 75.9739 cm^3
• Polarizability: 30.10152 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true