6-methyl-1-benzothiophene

• ChemBase ID: 286983
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: Cc1ccc2ccsc2c1
• Canonical SMILES: Cc1ccc2c(c1)scc2
• InChI: InChI=1S/C9H8S/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6H,1H3
• InChIKey: WOGMIMNVXACKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-benzothiophene
• IUPAC Traditional name: 6-methyl-1-benzothiophene
• Synonyms: 6-Methylbenzo[b]thiophene

Database IDs

• CAS Number: 16587-47-6
• PubChem SID: 180672514
• PubChem CID: 35790

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: 18.31587 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%