4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione

• ChemBase ID: 95912
• Molecular Formular: C17H14F3NO3S2
• Molecular Mass: 401.4231696
• Monoisotopic Mass: 401.03671997
• SMILES: S(=N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)(=O)(c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=N/C=C(\C(=O)C(F)(F)F)/C(=O)c1cccs1)(=O)C
• InChI: InChI=1S/C17H14F3NO3S2/c1-11-5-7-12(8-6-11)26(2,24)21-10-13(16(23)17(18,19)20)15(22)14-4-3-9-25-14/h3-10H,1-2H3
• InChIKey: NNWLDNMONHJSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione
• IUPAC Traditional name: 4,4,4-trifluoro-2-({[methyl(4-methylphenyl)oxo-$l^{6}-sulfanylidene]amino}methylidene)-1-(thiophen-2-yl)butane-1,3-dione
• Synonyms: 4,4,4-trifluoro-2-({[1-methyl-1-(4-methylphenyl)-1-oxo-lambda~6~-sulphanylidene]amino}methylidene)-1-(2-thienyl)butane-1,3-dione

Database IDs

• MDL Number: MFCD09998124
• PubChem SID: 162082561
• PubChem CID: 2780629

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2104435
• LogD (pH = 7.4): 4.210444
• Log P: 4.210444
• Molar Refractivity: 94.407 cm^3
• Polarizability: 35.46582 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true