S-Pyridin-2-yl 2,2-dimethylpropanethioate

Base Information

• Chemical Name: S-Pyridin-2-yl 2,2-dimethylpropanethioate
• CAS No.: 81357-57-5
• Molecular Formula: C10H13NOS
• Molecular Weight: 195.28100
• DSSTox Substance ID: DTXSID70511698
• Nikkaji Number: J269.694K
• Wikidata: Q82370621
• Mol file: 81357-57-5.mol

Synonyms:81357-57-5;S-Pyridin-2-yl 2,2-dimethylpropanethioate;SCHEMBL14296134;DTXSID70511698;Propanethioicacid,2,2-dimethyl-,s-2-pyridinylester(9ci)

Chemical Property of S-Pyridin-2-yl 2,2-dimethylpropanethioate

Chemical Property:

• PSA: 55.26000
• LogP: 2.74640
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 195.07178521
• Heavy Atom Count: 13
• Complexity: 186

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)SC1=CC=CC=N1

Technology Process of S-Pyridin-2-yl 2,2-dimethylpropanethioate

There total 2 articles about S-Pyridin-2-yl 2,2-dimethylpropanethioate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

2-Sulfanylpyridine (2637-34-5,73018-10-7) + Trimethylacetic acid (75-98-9) → S-2'-pyridyl 2,2-dimethylpropanthioate (81357-57-5)

Guidance literature:

With magnesium hydroxide; lithium hydroxide monohydrate; di-tert-butyl dicarbonate; In dichloromethane; at 25 ℃; for 24h;

Reference yield:

2-Sulfanylpyridine (2637-34-5,73018-10-7) + potassium pivalate (19455-23-3) + 1,2-bis(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)ethane-1,2-dione (128100-67-4) → S-2'-pyridyl 2,2-dimethylpropanthioate (81357-57-5)

Guidance literature:

Yield given. Multistep reaction; 1.) DMF, 70 deg C, 1 h then r.t.; 2.) DMF, 70 deg C, 1 h;

DOI:10.1248/cpb.37.3225

Reference yield: 90.0%

S-2'-pyridyl 2,2-dimethylpropanthioate (81357-57-5) + cyclohexanol (108-93-0) → pivalic acid phenyl ester (4920-92-7)

Guidance literature:

With copper(ll) bromide; In acetonitrile; for 0.3h; Ambient temperature;

DOI:10.1021/jo00184a009

upstream raw materials:

2-Sulfanylpyridine

potassium pivalate

1,2-bis(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)ethane-1,2-dione

Trimethylacetic acid

Downstream raw materials:

3-Ethyl-3-pentyl pivalate

pivalic acid phenyl ester