5-bromo-2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde

• ChemBase ID: 82716
• Molecular Formular: C11H6BrClOS2
• Molecular Mass: 333.65174
• Monoisotopic Mass: 331.87319649
• SMILES: s1c(c(cc1Br)C=O)Sc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cc(sc1Sc1ccc(cc1)Cl)Br
• InChI: InChI=1S/C11H6BrClOS2/c12-10-5-7(6-14)11(16-10)15-9-3-1-8(13)2-4-9/h1-6H
• InChIKey: ZPPJZFLJCLEZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-[(4-chlorophenyl)sulfanyl]thiophene-3-carbaldehyde
• Synonyms: 5-bromo-2-[(4-chlorophenyl)thio]thiophene-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00662087
• PubChem SID: 162069835
• PubChem CID: 2778991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.359729
• LogD (pH = 7.4): 5.359729
• Log P: 5.359729
• Molar Refractivity: 73.1793 cm^3
• Polarizability: 28.328232 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false