5-methoxy-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 290079
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: O=Cc1cc2cc(OC)ccc2s1
• Canonical SMILES: COc1ccc2c(c1)cc(s2)C=O
• InChI: InChI=1S/C10H8O2S/c1-12-8-2-3-10-7(4-8)5-9(6-11)13-10/h2-6H,1H3
• InChIKey: BUOLMHIRVKNQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-benzothiophene-2-carbaldehyde
• Synonyms: 5-Methoxybenzo[b]thiophene-2-carbaldehyde

Database IDs

• CAS Number: 622864-56-6
• PubChem SID: 180675610
• PubChem CID: 25156139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5365412
• LogD (pH = 7.4): 2.5365412
• Log P: 2.5365412
• Molar Refractivity: 52.2294 cm^3
• Polarizability: 20.91764 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%