3-bromo-4-chloro-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 85156
• Molecular Formular: C4H4BrClO2S
• Molecular Mass: 231.49536
• Monoisotopic Mass: 229.88039005
• SMILES: S1(=O)(=O)C=C(Cl)C(C1)Br
• Canonical SMILES: BrC1CS(=O)(=O)C=C1Cl
• InChI: InChI=1S/C4H4BrClO2S/c5-3-1-9(7,8)2-4(3)6/h2-3H,1H2
• InChIKey: ZZGHEDGOLOYVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-2,3-dihydro-1$l^{6}-thiophene-1,1-dione
• IUPAC Traditional name: 3-bromo-4-chloro-2,3-dihydro-1$l^{6}-thiophene-1,1-dione
• Synonyms: 3-bromo-4-chloro-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00195917
• PubChem SID: 162072272
• PubChem CID: 2795177

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.453586
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35452148
• LogD (pH = 7.4): 0.3545177
• Log P: 0.35452154
• Molar Refractivity: 39.4731 cm^3
• Polarizability: 16.282518 Å^3
• Polar Surface Area: 34.14 Å^2