5-(3-methoxyphenyl)thiophene-2-carbaldehyde

• ChemBase ID: 811539
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: s1c(ccc1c1cc(ccc1)OC)C=O
• Canonical SMILES: COc1cccc(c1)c1ccc(s1)C=O
• InChI: InChI=1S/C12H10O2S/c1-14-10-4-2-3-9(7-10)12-6-5-11(8-13)15-12/h2-8H,1H3
• InChIKey: DLXLICDIIBNILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(3-methoxyphenyl)thiophene-2-carbaldehyde
• Synonyms: 5-(3-METHOXY-PHENYL)-THIOPHENE-2-CARBALDEHYDE

Database IDs

• CAS Number: 249504-37-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0848897
• LogD (pH = 7.4): 3.0848897
• Log P: 3.0848897
• Molar Refractivity: 60.9154 cm^3
• Polarizability: 24.363258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%