3-ethylthiophene

• ChemBase ID: 797373
• Molecular Formular: C6H8S
• Molecular Mass: 112.19272
• Monoisotopic Mass: 112.03467126
• SMILES: s1cc(cc1)CC
• Canonical SMILES: CCc1cscc1
• InChI: InChI=1S/C6H8S/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
• InChIKey: SLDBAXYJAIRQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylthiophene
• IUPAC Traditional name: ethylthiophene
• Synonyms: 3-Ethylthiophene

Database IDs

• CAS Number: 1795-01-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7116778
• LogD (pH = 7.4): 2.7116778
• Log P: 2.7116778
• Molar Refractivity: 32.806 cm^3
• Polarizability: 12.573113 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%