(4-Methoxybenzyl)(methyl)sulfane

Base Information

• Chemical Name: (4-Methoxybenzyl)(methyl)sulfane
• CAS No.: 5925-86-0
• Molecular Formula: C₉H₁₄OS
• Molecular Weight: 170.276
• European Community (EC) Number: 666-121-1
• DSSTox Substance ID: DTXSID901281446
• Nikkaji Number: J784.749A
• Mol file: 5925-86-0.mol

Synonyms:5925-86-0;(4-methoxybenzyl)(methyl)sulfane;1-methoxy-4-(methylsulfanylmethyl)benzene;1-methoxy-4-[(methylsulfanyl)methyl]benzene;1-methoxy-4-[(methylthio)methyl]benzene;4-Methoxybenzyl methyl sulfide;SCHEMBL1145768;DTXSID901281446;AKOS024324158;AS-65200;W18269

Chemical Property of (4-Methoxybenzyl)(methyl)sulfane

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 168.06088618
• Heavy Atom Count: 11
• Complexity: 97.7

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CSC

Technology Process of (4-Methoxybenzyl)(methyl)sulfane

There total 14 articles about (4-Methoxybenzyl)(methyl)sulfane 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:

(methylthio)methyl acetate (16437-69-7) + methoxybenzene (100-66-3) → 2,4-dithiapentane (1618-26-4) + (4-methoxybenzyl)methylsulfide (5925-86-0) + p-methoxybenzyl acetate (104-21-2) + o-methylthiomethylanisole (81077-60-3)

Guidance literature:

With boron trifluoride diethyl etherate; at 100 ℃; for 3h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1039/P19810003070

Reference yield:

S-adenosyl-L-methionine (485-80-3,15519-60-5,60018-85-1,60018-86-2,79845-28-6) + p-methoxybenzylmercaptan (6258-60-2) + 6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → (4-methoxybenzyl)methylsulfide (5925-86-0) + 6-(methylthio)-1H-purine (50-66-8)

Guidance literature:

With potassium dihydrogenphosphate; tris(2-carboxyethyl)phosphine; human thiopurine S-methyltransferase; E_. coli S-adenosylhomocysteine nucleosidase; at 37 ℃; pH=8; Enzymatic reaction;

DOI:10.1021/ja908995p

Reference yield:

methylthiol (74-93-1) + p-Methoxybenzyl bromide (2746-25-0) → (4-methoxybenzyl)methylsulfide (5925-86-0)

Guidance literature:

With sodium methylate; In methanol;

DOI:10.1039/j39670000302

upstream raw materials:

methyl (4-methoxyphenyl)carbodithioate

methylthiol

p-Methoxybenzyl bromide

sodium thiomethoxide

Downstream raw materials:

(4-methoxybenzyl)methylsulfone

1-methoxy-4-((methylsulfinyl)methyl)benzene

4-methoxy-benzaldehyde

4-methoxybenzonitrile

Refernces

• 1、 Bettoni, Marta,Del Giacco, Tiziana,Stradiotto, Marina,Elisei, Fausto. "Photoinduced One-Electron Oxidation of Benzyl Methyl Sulfides in Acetonitrile: Time-Resolved Spectroscopic Evidence for a Thionium Ion Intermediate". . p. 8001 - 8008. Retrieved 2015/09/01.
• 2、 Lee, Bobby W. K.,Sun, He G.,Zang, Tianzhu,Ju-Kim, Byung,Alfaro, Joshua F.,Zhou, Zhaohui Sunny. "Enzyme-catalyzed transfer of a ketone group from an S-adenosylmethionine analogue: A tool for the functional analysis of methyltransferases". supporting information; experimental part. p. 3642 - 3643. Retrieved 2010/05/15.