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

• ChemBase ID: 122093
• Molecular Formular: C12H11F3N2O2S2
• Molecular Mass: 336.3531496
• Monoisotopic Mass: 336.02140426
• SMILES: S1(=O)(=O)CC2N(C(=NC2C1)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: SC1=NC2C(N1c1cccc(c1)C(F)(F)F)CS(=O)(=O)C2
• InChI: InChI=1S/C12H11F3N2O2S2/c13-12(14,15)7-2-1-3-8(4-7)17-10-6-21(18,19)5-9(10)16-11(17)20/h1-4,9-10H,5-6H2,(H,16,20)
• InChIKey: LSDQQQCPBZFCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216446
• PubChem CID: 16394792

CALCULATED PROPERTIES

• Acid pKa: 6.346241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0394163
• LogD (pH = 7.4): 1.2636621
• Log P: 2.0913525
• Molar Refractivity: 74.3248 cm^3
• Polarizability: 28.469973 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true