6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 274427
• Molecular Formular: C12H7F3N2OS
• Molecular Mass: 284.2569896
• Monoisotopic Mass: 284.02311851
• SMILES: c1(c(cc([nH]c1=S)c1oc(cc1)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(=S)[nH]c(cc1C(F)(F)F)c1ccc(o1)C
• InChI: InChI=1S/C12H7F3N2OS/c1-6-2-3-10(18-6)9-4-8(12(13,14)15)7(5-16)11(19)17-9/h2-4H,1H3,(H,17,19)
• InChIKey: JYJXZGZPCUSQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD13813389
• PubChem SID: 164330337
• PubChem CID: 43831058

CALCULATED PROPERTIES

• Acid pKa: 9.443962
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8840472
• LogD (pH = 7.4): 1.8806311
• Log P: 1.884091
• Molar Refractivity: 69.528 cm^3
• Polarizability: 24.4465 Å^3
• Polar Surface Area: 48.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%