This data set contains HPLC chromatograms used for determining stability half-lives (t1/2) in PBS buffer and reactivity
half-lives (t1/2) with N-acetyl cysteine (NAC) of tested aromatic sulfoxide and sulfone warhead fragments. Reactivity of 
selected scaffolds were also measured with glutathione (GSH). The two acrylamide-based covalent inhibitors afatinib and
ibrutinib were used as reference compounds in the NAC assay.

The data is provided as a ZIP archive containing PDF files of the chromatograms used for calculating t1/2. The PDF files 
are divided into 3 folders for buffer stability, reactivity with NAC, and reactivity with GSH, respectively. PDF chromatogram
files are named according to compound identifier and assay type (e.g. 4b_reactivity_GSH refers to compound 4b measured in the
GSH reactivity assay). The PDF files contain processed chromatograms with integrated peaks for all time points measured. 
The data was processed using Empower 2 or Empower 3 software and the data set does not include raw instrument data.     

There is also an Excel file that summarizes compound numbering, chemical structures, retention times, and t1/2. Column explanations:
A: compound naming used in the file structure and publications including the data
B: compound naming used during the project and appears in the chromatograms
C: chemical structure of warhead given as SMILES
D: retention time (min) of warhead
E: chemical structure of internal standard given as SMILES
F: retention time (min) of internal standard
G: chemical structure of NAC-adduct gives as SMILES if reaction occurred, otherwise designated as "NO REACTION"
H: retention time (min) of NAC-adduct if reaction occurred
I: half-lives (t1/2) in NAC reactivity assay
J: half-lives (t1/2) in buffer stability assay

The data was used in preparation of the manuscript:
"Tunable Aromatic Sulfoxides and Sulfones as Cysteine-Targeting Warheads: Exploring the Structure-Reactivity Relationship"

The manuscript is available as a preprint: https://chemrxiv.org/doi/full/10.26434/chemrxiv-2025-md104