6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 78603
• Molecular Formular: C10H6N2S
• Molecular Mass: 186.23304
• Monoisotopic Mass: 186.0251692
• SMILES: n1cc(ccc1c1cccs1)C#N
• Canonical SMILES: N#Cc1ccc(nc1)c1cccs1
• InChI: InChI=1S/C10H6N2S/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H
• InChIKey: VJTKKGHGFNZOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(thiophen-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-thien-2-ylnicotinonitrile; 3-Cyano-6-(thien-2-yl)pyridine; 6-(Thien-2-yl)nicotinonitrile 97+%

Database IDs

• CAS Number: 619334-36-0
• MDL Number: MFCD08741436
• PubChem SID: 162043366
• PubChem CID: 11041450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.421893
• LogD (pH = 7.4): 2.4218934
• Log P: 2.4218934
• Molar Refractivity: 51.2768 cm^3
• Polarizability: 20.88565 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108.5-110°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%