methyl 3-cyanothiophene-2-carboxylate

• ChemBase ID: 816302
• Molecular Formular: C7H5NO2S
• Molecular Mass: 167.1851
• Monoisotopic Mass: 167.00409941
• SMILES: s1c(c(cc1)C#N)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1C#N
• InChI: InChI=1S/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3
• InChIKey: HEKPCTGYSNTUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyanothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-cyanothiophene-2-carboxylate
• Synonyms: METHYL 3-CYANOTHIOPHENE-2-CARBOXYLATE

Database IDs

• CAS Number: 67808-31-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7457004
• LogD (pH = 7.4): 1.7457004
• Log P: 1.7457004
• Molar Refractivity: 40.6948 cm^3
• Polarizability: 15.346352 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%