4-bromo-2H,3H,5H-1λ6,5-[1λ6]thieno[2,3-c]pyrrole-1,1-dione

• ChemBase ID: 281507
• Molecular Formular: C6H6BrNO2S
• Molecular Mass: 236.08634
• Monoisotopic Mass: 234.93026144
• SMILES: c12S(=O)(=O)CCc1c([nH]c2)Br
• Canonical SMILES: Brc1[nH]cc2c1CCS2(=O)=O
• InChI: InChI=1S/C6H6BrNO2S/c7-6-4-1-2-11(9,10)5(4)3-8-6/h3,8H,1-2H2
• InChIKey: WZSIIXCAFHZYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2H,3H,5H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-1,1-dione
• IUPAC Traditional name: 4-bromo-2H,3H,5H-1λ^6,5-[1λ^6]thieno[2,3-c]pyrrole-1,1-dione
• Synonyms: 4-bromo-3,5-dihydro-2H-thieno[2,3-c]pyrrole 1,1-dioxide

Database IDs

• MDL Number: MFCD12913291
• PubChem SID: 180667038
• PubChem CID: 45792641

CALCULATED PROPERTIES

• Acid pKa: 9.689469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.55459726
• LogD (pH = 7.4): 0.55248296
• Log P: 0.5546243
• Molar Refractivity: 45.4518 cm^3
• Polarizability: 18.216253 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%