5-(2,5-dimethylphenyl)thiophene-2-carbaldehyde

• ChemBase ID: 811554
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: s1c(ccc1c1c(ccc(c1)C)C)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cc(C)ccc1C
• InChI: InChI=1S/C13H12OS/c1-9-3-4-10(2)12(7-9)13-6-5-11(8-14)15-13/h3-8H,1-2H3
• InChIKey: BPPIHXBWGVNBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2,5-dimethylphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(2,5-DIMETHYLPHENYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.269404
• LogD (pH = 7.4): 4.269404
• Log P: 4.269404
• Molar Refractivity: 64.5346 cm^3
• Polarizability: 25.400036 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%