2-tert-butylthiophene

• ChemBase ID: 294334
• Molecular Formular: C8H12S
• Molecular Mass: 140.24588
• Monoisotopic Mass: 140.06597138
• SMILES: CC(C)(C)c1cccs1
• Canonical SMILES: CC(c1cccs1)(C)C
• InChI: InChI=1S/C8H12S/c1-8(2,3)7-5-4-6-9-7/h4-6H,1-3H3
• InChIKey: SWCDOJGIOCVXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylthiophene
• IUPAC Traditional name: 2-tert-butylthiophene
• Synonyms: 2-(tert-Butyl)thiophene

Database IDs

• CAS Number: 1689-78-7
• MDL Number: MFCD00089197
• PubChem SID: 180679865
• PubChem CID: 15528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4311836
• LogD (pH = 7.4): 3.4311836
• Log P: 3.4311836
• Molar Refractivity: 41.6138 cm^3
• Polarizability: 16.264128 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%