4,5-Bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one

Base Information

• Chemical Name: 4,5-Bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one
• CAS No.: 128258-74-2
• Molecular Formula: C₇H₈Cl₂OS₄
• Molecular Weight: 307.31
• DSSTox Substance ID: DTXSID80367926
• Wikidata: Q82154118
• Mol file: 128258-74-2.mol

Synonyms:4,5-bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one;128258-74-2;4,5-Bis-(2-chloro-ethylsulfanyl)-[1,3]dithiol-2-one;DTXSID80367926;AKOS030660157;bis[(2-chloroethyl)sulfanyl]-2H-1,3-dithiol-2-one;Z56796217

Chemical Property of 4,5-Bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one

Chemical Property:

• PSA: 124.15000
• LogP: 3.83160
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 305.8835050
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

4,5-BIS-(2-CHLORO-ETHYLSULFANYL)-[1,3]DITHIOL-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C(CCl)SC1=C(SC(=O)S1)SCCCl

Technology Process of 4,5-Bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one

There total 5 articles about 4,5-Bis(2-chloroethylsulfanyl)-1,3-dithiol-2-one 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: 94.0%

4,5-Bis-(2-chloro-ethylsulfanyl)-[1,3]dithiole-2-thione (138682-23-2) → 4,5-bis(2-chloroethylthio)-1,3-dithiol-2-one (128258-74-2)

Guidance literature:

With mercury(II) diacetate; In chloroform; acetic acid; for 2h; Ambient temperature;

DOI:10.1021/jo962239x

Reference yield: 85.0%

4,5-bis(β-p-chlorophenylsulfonyloxyethylthio)-1,3-dithiol-2-one (128258-73-1) → 4,5-bis(2-chloroethylthio)-1,3-dithiol-2-one (128258-74-2)

Guidance literature:

With lithium chloride; In acetone; for 3h; Heating;

Reference yield:

4,5-bis[(2'-hydroxyethyl)thio]1,3-dithiole-2-thione (128258-71-9) → 4,5-bis(2-chloroethylthio)-1,3-dithiol-2-one (128258-74-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 52 percent / mercuric acetate, acetic acid / CHCl₃ / 5 h / Heating

2: 97 percent / triethylamine / dioxane / 3 h / 20 °C

3: 85 percent / lithium chloride / acetone / 3 h / Heating

With mercury(II) diacetate; acetic acid; triethylamine; lithium chloride; In 1,4-dioxane; chloroform; acetone;

upstream raw materials:

4,5-bis(β-p-chlorophenylsulfonyloxyethylthio)-1,3-dithiol-2-one

4,5-Bis-(2-chloro-ethylsulfanyl)-[1,3]dithiole-2-thione

4,5-bis(β-hydroxyethylthio)-1,3-dithiol-2-one

4,5-bis[(2'-hydroxyethyl)thio]1,3-dithiole-2-thione