5-methoxythiophene-2-carbaldehyde

• ChemBase ID: 239383
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: s1c(ccc1C=O)OC
• Canonical SMILES: COc1ccc(s1)C=O
• InChI: InChI=1S/C6H6O2S/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
• InChIKey: NVDZOPRKCPVWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxythiophene-2-carbaldehyde
• IUPAC Traditional name: 5-methoxythiophene-2-carbaldehyde
• Synonyms: 5-methoxythiophene-2-carbaldehyde

Database IDs

• CAS Number: 35087-46-8
• MDL Number: MFCD13659398
• PubChem SID: 164295293
• PubChem CID: 15937389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6069542
• LogD (pH = 7.4): 1.6069542
• Log P: 1.6069542
• Molar Refractivity: 35.155 cm^3
• Polarizability: 13.471613 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.528

Product Information

• Purity: 95%; 95+%