5-methyl-1-benzothiophene-2-carbaldehyde

• ChemBase ID: 74525
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: s1c(cc2c1ccc(c2)C)C=O
• Canonical SMILES: O=Cc1cc2c(s1)ccc(c2)C
• InChI: InChI=1S/C10H8OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-6H,1H3
• InChIKey: SIHFZJLPKQUYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-benzothiophene-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1-benzothiophene-2-carbaldehyde
• Synonyms: 5-Methylbenzo[b]thiophene-2-carboxaldehyde; 5-methyl-1-benzothiophene-2-carbaldehyde

Database IDs

• CAS Number: 27035-41-2
• MDL Number: MFCD05865141
• PubChem SID: 162039444
• PubChem CID: 2794770

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2076337
• LogD (pH = 7.4): 3.2076337
• Log P: 3.2076337
• Molar Refractivity: 50.8074 cm^3
• Polarizability: 20.180655 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%