7-methyl-1-benzothiophene

• ChemBase ID: 273600
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: c12sccc1cccc2C
• Canonical SMILES: Cc1cccc2c1scc2
• InChI: InChI=1S/C9H8S/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6H,1H3
• InChIKey: PIHVNUSWMTZFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-1-benzothiophene
• IUPAC Traditional name: 7-methylbenzo[b]thiophene
• Synonyms: 7-methyl-1-benzothiophene

Database IDs

• MDL Number: MFCD00130098
• PubChem SID: 164329510
• PubChem CID: 6428541

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.362692
• LogD (pH = 7.4): 3.362692
• Log P: 3.362692
• Molar Refractivity: 44.4393 cm^3
• Polarizability: 18.320024 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.671

Product Information

• Purity: 95%