3-(5-formylthiophen-2-yl)benzonitrile

• ChemBase ID: 811545
• Molecular Formular: C12H7NOS
• Molecular Mass: 213.25508
• Monoisotopic Mass: 213.02483485
• SMILES: c1(cc(ccc1)c1sc(cc1)C=O)C#N
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)C#N
• InChI: InChI=1S/C12H7NOS/c13-7-9-2-1-3-10(6-9)12-5-4-11(8-14)15-12/h1-6,8H
• InChIKey: WRLZFQODXIIEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formylthiophen-2-yl)benzonitrile
• IUPAC Traditional name: 3-(5-formylthiophen-2-yl)benzonitrile
• Synonyms: 3-(5-FORMYLTHIOPHEN-2-YL)BENZONITRILE

Database IDs

• CAS Number: 886508-88-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0986571
• LogD (pH = 7.4): 3.0986571
• Log P: 3.0986571
• Molar Refractivity: 60.1738 cm^3
• Polarizability: 23.679022 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%