4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide bmse011318 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C12H17NO2S

Natural Isotopic Abundance Mass: 239.33387999999985

Mono-Isotopic Molecular Masses:

  • C12N14: 239.097999789
  • C13N14: 251.13825784500006
  • C12N15: 240.095034682
  • C13N15: 252.13529273800006

InChI string: InChI=1S/C12H17NO2S/c1-11-2-4-12(5-3-11)10-13-6-8-16(14,15)9-7-13/h2-5H,6-10H2,1H3

wwPDB CCD: LVV

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)