2-methyl-1-benzothiophene-3-carbaldehyde

• ChemBase ID: 307220
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: c1(c(sc2c1cccc2)C)C=O
• Canonical SMILES: O=Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C10H8OS/c1-7-9(6-11)8-4-2-3-5-10(8)12-7/h2-6H,1H3
• InChIKey: GDAUIGNXYBQHNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzothiophene-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-1-benzothiophene-3-carbaldehyde
• Synonyms: 2-methyl-1-benzothiophene-3-carbaldehyde

Database IDs

• CAS Number: 30446-99-2
• MDL Number: MFCD01651753

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: 51.0384 cm^3
• Polarizability: 20.173485 Å^3
• Polar Surface Area: 17.07 Å^2