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

• ChemBase ID: 122092
• Molecular Formular: C12H10ClF3N2O2S2
• Molecular Mass: 370.7982096
• Monoisotopic Mass: 369.98243191
• SMILES: N1(C(=NC2C1CS(=O)(=O)C2)S)c1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: FC(c1ccc(c(c1)N1C2CS(=O)(=O)CC2N=C1S)Cl)(F)F
• InChI: InChI=1S/C12H10ClF3N2O2S2/c13-7-2-1-6(12(14,15)16)3-9(7)18-10-5-22(19,20)4-8(10)17-11(18)21/h1-3,8,10H,4-5H2,(H,17,21)
• InChIKey: JGYQYBHOWKHPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216445
• PubChem CID: 16394791

CALCULATED PROPERTIES

• Acid pKa: 6.184313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.62066
• LogD (pH = 7.4): 1.7934462
• Log P: 2.6953971
• Molar Refractivity: 79.1296 cm^3
• Polarizability: 30.45693 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true