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

• ChemBase ID: 82705
• Molecular Formular: C5H6Cl3NO2S
• Molecular Mass: 250.53064
• Monoisotopic Mass: 248.91848248
• SMILES: N(=S(=O)(C)C)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)N=S(=O)(C)C
• InChI: InChI=1S/C5H6Cl3NO2S/c1-12(2,11)9-5(10)3(6)4(7)8/h1-2H3
• InChIKey: ZUNHMHIVTXAETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097091
• PubChem SID: 162069824
• PubChem CID: 2778979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14776847
• LogD (pH = 7.4): 0.14776847
• Log P: 0.14776847
• Molar Refractivity: 61.7946 cm^3
• Polarizability: 20.45588 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true