6-(3-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 274393
• Molecular Formular: C14H9F3N2S
• Molecular Mass: 294.2948696
• Monoisotopic Mass: 294.04385396
• SMILES: c1(c(cc([nH]c1=S)c1cc(ccc1)C)C(F)(F)F)C#N
• Canonical SMILES: N#Cc1c(=S)[nH]c(cc1C(F)(F)F)c1cccc(c1)C
• InChI: InChI=1S/C14H9F3N2S/c1-8-3-2-4-9(5-8)12-6-11(14(15,16)17)10(7-18)13(20)19-12/h2-6H,1H3,(H,19,20)
• InChIKey: UZCDJVMVAXKOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838800
• PubChem SID: 164330303
• PubChem CID: 54593148

CALCULATED PROPERTIES

• Acid pKa: 9.83924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1376867
• LogD (pH = 7.4): 3.1363077
• Log P: 3.1377044
• Molar Refractivity: 77.0286 cm^3
• Polarizability: 27.42592 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%