3-(Methylthio)propyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: 3-(Methylthio)propyl 4-methylbenzenesulfonate
• CAS No.: 187722-18-5
• Molecular Formula: C11H16O3S2
• Molecular Weight: 260.378
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00571260
• Nikkaji Number: J843.959A
• Wikidata: Q72491571
• Mol file: 187722-18-5.mol

Synonyms:3-(methylthio)propyl 4-methylbenzenesulfonate;187722-18-5;3-(METHYLTHIO)-1-(TOSYLOXY)PROPANE;3-methylsulfanylpropyl 4-methylbenzenesulfonate;3-(Methylsulfanyl)propyl 4-methylbenzene-1-sulfonate;3-Methylthio-1-Propanol Tosylate;3-(methylthio)propyl4-methylbenzenesulfonate;SCHEMBL206280;DTXSID00571260;NPRIBQNSIOYOEG-UHFFFAOYSA-N;CS-M1208;AKOS016012170;CS-13824;3-methylsulfanylpropyl toluene-4-sulfonate;EN300-7320061;A907649;J-012079

Chemical Property of 3-(Methylthio)propyl 4-methylbenzenesulfonate

Chemical Property:

• Boiling Point: 403.2±28.0 °C(Predicted)
• PSA: 77.05000
• Density: 1?+-.0.06 g/cm3(Predicted)
• LogP: 3.53420
• Storage Temp.: 2-8°C
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 260.05408672
• Heavy Atom Count: 16
• Complexity: 274

Purity/Quality:

99.99%HPLC ^*data from raw suppliers

3-(Methylthio)-1-(tosyloxy)propane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCCSC
• Uses: 3-(Methylthio)-1-(tosyloxy)propane is used in the synthesis of pharmaceutical compounds containing thiophene sulfonamides as carbonic anhydrase inhibitors.

Technology Process of 3-(Methylthio)propyl 4-methylbenzenesulfonate

There total 3 articles about 3-(Methylthio)propyl 4-methylbenzenesulfonate 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: 96.0%

3-(methylthio)-1-propanol (505-10-2) + p-toluenesulfonyl chloride (98-59-9) → 3-(methylthio)-1-propanol mono-p-toluenesulfonate (187722-18-5)

Guidance literature:

With pyridine; In dichloromethane; at -20 - 20 ℃;

DOI:10.1055/s-1997-1179

Reference yield: 76.0%

methylthiol (74-93-1) + allyl tosylate (4873-09-0) → 3-(methylthio)-1-propanol mono-p-toluenesulfonate (187722-18-5)

Guidance literature:

With C₃₈H₂₈Au₂F₁₂FeN₂O₈P₂S₄; In 1,4-dioxane; at 45 ℃; for 20h; Inert atmosphere; Glovebox; Sealed tube;

DOI:10.1002/anie.201809051

Reference yield:

3-(methylthio)-1-propanol (505-10-2) → 3-(methylthio)-1-propanol mono-p-toluenesulfonate (187722-18-5)

Guidance literature:

upstream raw materials:

3-(methylthio)-1-propanol

p-toluenesulfonyl chloride

methylthiol

allyl tosylate

Downstream raw materials:

methyl(5-phenylpent-4-yn-1-yl)sulfane

3-(methylsulfonyl)propyl 4-methylbenzenesulfonate

benzyl (3R,4R,5S)-3-[4-(3-methoxypropyl)-3,4-dihydro-2H-benzo[1,4]oxazin-6-ylmethoxy]-4-[4-(3-methylsulfanylpropoxy)phenyl]-5-triisopropylsilanyloxypiperidine-1-carboxylate

4-(methylthio)butyronitrile

Refernces

• 1、 -. "SULFINIC ACID COMPOUNDS AS FREE FATTY ACID RECEPTOR AGONISTS". Page/Page column 99. . Retrieved 2021/02/19.
• 2、 -. "4-diphenylcarboxylic acid compound and preparing method and application thereof". Paragraph 0117; 0118; 0019; 0120. . Retrieved 2018/06/21.