5-bromo-3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde

• ChemBase ID: 74682
• Molecular Formular: C9H7BrOS2
• Molecular Mass: 275.18528
• Monoisotopic Mass: 273.91216884
• SMILES: s1c2c(c(c(s2)Br)C)c(c1C=O)C
• Canonical SMILES: O=Cc1sc2c(c1C)c(c(s2)Br)C
• InChI: InChI=1S/C9H7BrOS2/c1-4-6(3-11)12-9-7(4)5(2)8(10)13-9/h3H,1-2H3
• InChIKey: IYHYLNUZVOCFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-3,4-dimethylthieno[2,3-b]thiophene-2-carbaldehyde
• Synonyms: 5-Bromo-3,4-dimethylthieno[2,3-b]thiophene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD00084906
• PubChem SID: 162039601
• PubChem CID: 18526484

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.791549
• LogD (pH = 7.4): 4.791549
• Log P: 4.791549
• Molar Refractivity: 58.6616 cm^3
• Polarizability: 22.875906 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true