1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]-

Base Information

• Chemical Name: 1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]-
• CAS No.: 57009-78-6
• Molecular Formula: C₁₈H₂₀O₂S₂
• Molecular Weight: 332.488
• European Community (EC) Number: 651-848-9
• DSSTox Substance ID: DTXSID90395018
• Wikidata: Q82194785
• Mol file: 57009-78-6.mol

Synonyms:1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]-;57009-78-6;SCHEMBL9778530;2-(3-BENZYLOXY-4-METHOXY-PHENYL)-(1,3)DITHIANE;DTXSID90395018;AKOS024322324

Chemical Property of 1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]-

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 332.09047222
• Heavy Atom Count: 22
• Complexity: 314

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2SCCCS2)OCC3=CC=CC=C3

Technology Process of 1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]-

There total 2 articles about 1,3-Dithiane, 2-[4-methoxy-3-(phenylmethoxy)phenyl]- 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: 86.0%

→ 2-(3-benzyloxy-4-methoxy-phenyl)-[1,3]dithiane (57009-78-6)

Guidance literature:

With Eosin Y; In acetonitrile; at 30 ℃; for 3h; Irradiation;

Reference yield:

1.3-propanedithiol (109-80-8) + 3-benzyloxy-4-methoxybenzaldehyde (6346-05-0) → 2-(3-benzyloxy-4-methoxy-phenyl)-[1,3]dithiane (57009-78-6)

Guidance literature:

With aniline hydrochloride;

DOI:10.1016/j.bmcl.2006.11.023

Reference yield:

2-(3-benzyloxy-4-methoxy-phenyl)-[1,3]dithiane (57009-78-6) → 5-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)isoxazole

Guidance literature:

Multi-step reaction with 5 steps

1.1: n-BuLi / tetrahydrofuran; hexane / 0.5 h / -78 °C

1.2: TMEDA / tetrahydrofuran; hexane / 25 °C

2.1: HgO; HgCl₂ / acetonitrile; H₂O / 16 h / 20 °C

3.1: 14 h / Heating

4.1: NH₂OH*HCl; Na₂CO₃; AcOH / methanol; H₂O / 2 h / pH 4 - 5 / Heating

5.1: H₂ / Pd/C / ethyl acetate / 3 h / 20 °C

With n-butyllithium; hydroxylamine hydrochloride; hydrogen; sodium carbonate; acetic acid; mercury dichloride; mercury(II) oxide; palladium on activated charcoal; In tetrahydrofuran; methanol; hexane; water; ethyl acetate; acetonitrile;

DOI:10.1016/j.bmcl.2006.11.023

upstream raw materials:

1.3-propanedithiol

3-benzyloxy-4-methoxybenzaldehyde

Downstream raw materials:

2-(3-benzyloxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-benzyl)-[1,3]dithiane

5-(3-benzyloxy-4-methoxy-phenyl)-4-(3,4,5-trimethoxy-phenyl)-isoxazole

1-(3-benzyloxy-4-methoxy-phenyl)-3-dimethylamino-2-(3,4,5-trimethoxy-phenyl)-propenone

1-[4-methoxy-3-(phenylmethoxy)phenyl]-2-(3,4,5-trimethoxyphenyl)-ethanone