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

Base Information

• Chemical Name: 4,5-Bis(bromomethyl)-1,3-dithiol-2-one
• CAS No.: 153911-38-7
• Molecular Formula: C5H4Br2OS2
• Molecular Weight: 304.02300
• DSSTox Substance ID: DTXSID10565397
• Nikkaji Number: J793.826H
• Wikidata: Q82450470
• Mol file: 153911-38-7.mol

Synonyms:153911-38-7;4,5-Bis(bromomethyl)-1,3-dithiol-2-one;DTXSID10565397;4,5-Bis(bromomethyl)-2H-1,3-dithiol-2-one

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

Chemical Property:

• Boiling Point: 343.2±52.0 °C(Predicted)
• PSA: 73.55000
• Density: 2.141±0.06 g/cm3(Predicted)
• LogP: 2.95960
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 303.80498
• Heavy Atom Count: 10
• Complexity: 172

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(C1=C(SC(=O)S1)CBr)Br

Refernces

CpCo¹-mediated Diels-Alder reaction forming dimerie 1,3-dithiol-2-one derivative with spiro structure and successive formation of novel cobalt dithiolene complex

10.1246/cl.2008.1032

The research focuses on the synthesis of novel cobalt dithiolene complexes using a CpCoI-mediated Diels–Alder reaction. The purpose of the study was to develop a method for forming dimeric 1,3-dithiol-2-one derivatives with a spiro structure and subsequently generate new CpCo(dithiolene) complexes. The key chemicals used in the process include 4,5-bis(bromomethyl)-1,3-dithiol-2-one (1), CpCo(CO)2 (2), and N-phenylmaleimide. The researchers found that the reaction of 1 with CpCo(CO)2 under thermal conditions led to the formation of a dimeric 1,3-dithiol-2-one derivative (3) and a new CpCo(dithiolene) complex (4). The study concluded that CpCoI species not only facilitate the Diels–Alder reaction but also enable the successive formation of CpCo(dithiolene) complexes, providing a one-step synthesis method for these compounds, which are useful for syntheses of TTF derivatives and metal dithiolene complexes.