2-(phenylamino)-2-(thiophen-3-yl)acetonitrile

• ChemBase ID: 73615
• Molecular Formular: C12H10N2S
• Molecular Mass: 214.2862
• Monoisotopic Mass: 214.05646933
• SMILES: N#CC(c1cscc1)Nc1ccccc1
• Canonical SMILES: N#CC(c1cscc1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2S/c13-8-12(10-6-7-15-9-10)14-11-4-2-1-3-5-11/h1-7,9,12,14H
• InChIKey: GWPXWDSCQZHEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-2-(thiophen-3-yl)acetonitrile
• IUPAC Traditional name: 2-(phenylamino)-2-(thiophen-3-yl)acetonitrile
• Synonyms: Anilino(thien-3-yl)acetonitrile; Phenylamino(thien-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD06245468
• PubChem SID: 162038534
• PubChem CID: 2771791

CALCULATED PROPERTIES

• Acid pKa: 12.6487875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6988275
• LogD (pH = 7.4): 2.6988251
• Log P: 2.6988275
• Molar Refractivity: 62.7794 cm^3
• Polarizability: 23.229836 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic