2-sulfanyl-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 100786
• Molecular Formular: C11H5F3N2S2
• Molecular Mass: 286.2960096
• Monoisotopic Mass: 285.98462483
• SMILES: s1cccc1c1nc(c(c(c1)C(F)(F)F)C#N)S
• Canonical SMILES: N#Cc1c(S)nc(cc1C(F)(F)F)c1cccs1
• InChI: InChI=1S/C11H5F3N2S2/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
• InChIKey: NRRMGADRBHVSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-sulfanyl-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Mercapto-6-(thien-2-yl)-4-(trifluoromethyl)nicotinonitrile; 6-(Thien-2-yl)-2-thiol-4-(trifluoromethyl)pyridine-3-carbonitrile, tech

Database IDs

• CAS Number: 104960-50-1
• MDL Number: MFCD00052658
• PubChem SID: 162086957
• PubChem CID: 683197

CALCULATED PROPERTIES

• Acid pKa: 6.6714168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9601796
• LogD (pH = 7.4): 3.2638397
• Log P: 3.9874065
• Molar Refractivity: 65.5738 cm^3
• Polarizability: 25.025116 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149°C

Safety Information

• Storage Warning: Irritant/Stench