2,3,3-trichloro-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]prop-2-enamide

• ChemBase ID: 82706
• Molecular Formular: C10H8Cl3NO2S
• Molecular Mass: 312.60002
• Monoisotopic Mass: 310.93413254
• SMILES: S(=NC(=O)C(=C(Cl)Cl)Cl)(=O)(c1ccccc1)C
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)N=S(=O)(c1ccccc1)C
• InChI: InChI=1S/C10H8Cl3NO2S/c1-17(16,7-5-3-2-4-6-7)14-10(15)8(11)9(12)13/h2-6H,1H3
• InChIKey: RETGPYAECCZLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]prop-2-enamide
• Synonyms: N1-(1-methyl-1-oxo-1-phenyl-lambda~6~-sulphanylidene)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00097092
• PubChem SID: 162069825
• PubChem CID: 2778981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2622945
• LogD (pH = 7.4): 2.2622945
• Log P: 2.2622945
• Molar Refractivity: 81.3232 cm^3
• Polarizability: 28.019648 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true