Description

Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate (CAS No. 42116-21-2) is a high-purity thiocarbonate derivative with the molecular formula C₁₄H₁₄N₂O₂S. This specialized organic compound is widely utilized in pharmaceutical research, agrochemical synthesis, and material science due to its unique reactivity as a thiocarbonate protecting group. The product is supplied as a crystalline solid with ≥95% purity (HPLC) and is rigorously tested for consistency in batch-to-batch performance. Its stability under inert atmosphere and sensitivity to moisture make it ideal for controlled reaction environments. Offered in scalable quantities from milligrams to kilograms, this reagent is packaged under argon in amber glass vials to ensure long-term stability.

Properties

• CAS Number: 42116-21-2
• Complexity: 285
• IUPAC Name: benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate
• InChI: InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
• InChI Key: DGAUFTRWMCEXLW-UHFFFAOYSA-N
• Exact Mass: 274.07759887
• Molecular Formula: C14H14N2O2S
• Molecular Weight: 274.34
• SMILES: CC1=CC(=NC(=N1)SC(=O)OCC2=CC=CC=C2)C
• Topological: 77.4
• Monoisotopic Mass: 274.07759887
• Synonyms: 42116-21-2, o-benzyl s-(4,6-dimethylpyrimidin-2-yl) carbonothioate, BENZYL-4,6-DIMETHYL-PYRIMIDINE-2-THIO FORMATE, Benzyl S-4,6-dimethylpyrimidin-2-yl thiocarbonate, benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate, [(4,6-dimethyl-2-pyrimidinyl)thio]formic acid (phenylmethyl) ester, Z-Reagent, O-BENZYL S-(4,6-DIMETHYL-2-PYRIMIDINYL)CARBONOTHIONATE, EINECS 255-662-5, SCHEMBL7268455, DTXSID80194956, O-BENZYL S-4,6-DIMETHYLPYRIMIDIN-2-YL CARBONOTHIOATE, MFCD00006082, AKOS015901089, BS-49274, DB-050848, CS-0148553, NS00057620, ST50826061, Benzyl-4,6-dimethylpyrimidyl-2 -thiol-carbonate, A825769, Benzyl S-(4,6-dimethylpyrimidin-2-yl)thiolcarbonate, o-benzyls-(4,6-dimethylpyrimidin-2-yl)carbonothioate, phenylmethyl (4,6-dimethylpyrimidin-2-ylthio)formate, S-benzyloxycarbonyl-4,6-dimethyl-2-mercaptopyrimidine, o-Benzyl S-(4,6-dimethyl-2-pyrimidinyl) thiocarbonate #, Carbonothioic acid, S-(4,6-dimethyl-2-pyrimidinyl) O-(phenylmethyl) ester

This thiocarbonate derivative serves as a key intermediate in the synthesis of modified pyrimidine scaffolds for drug discovery programs. It is particularly valuable in nucleoside chemistry for protecting group strategies and in the development of kinase inhibitors. Researchers employ it in cross-coupling reactions to introduce sulfur-containing functionalities into heterocyclic systems. The compound’s stability makes it suitable for multi-step synthetic routes in medicinal chemistry.

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