ethyl 4-cyanothiophene-2-carboxylate

• ChemBase ID: 803104
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: s1c(cc(c1)C#N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(cs1)C#N
• InChI: InChI=1S/C8H7NO2S/c1-2-11-8(10)7-3-6(4-9)5-12-7/h3,5H,2H2,1H3
• InChIKey: LJVJMSSQZHFUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyanothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 4-cyanothiophene-2-carboxylate
• Synonyms: ETHYL 4-CYANOTHIOPHENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1025083
• LogD (pH = 7.4): 2.1025083
• Log P: 2.1025083
• Molar Refractivity: 45.4434 cm^3
• Polarizability: 17.168732 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%