1,3-Dithiol-2-one

Base Information

• Chemical Name: 1,3-Dithiol-2-one
• CAS No.: 2314-40-1
• Molecular Formula: C3H2 O S2
• Molecular Weight: 118.18
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID80177709
• Nikkaji Number: J150.653F
• Wikidata: Q83048026
• Mol file: 2314-40-1.mol

Synonyms:1,3-Dithiol-2-one;2314-40-1;SCHEMBL641489;DTXSID80177709;InChI=1/C3H2OS2/c4-3-5-1-2-6-3/h1-2

Chemical Property of 1,3-Dithiol-2-one

Chemical Property:

• Vapor Pressure: 0.0528mmHg at 25°C
• Melting Point: 35 °C
• Boiling Point: 234.5°Cat760mmHg
• Flash Point: 112.4°C
• PSA: 73.55000
• Density: 1.525g/cm³
• LogP: 1.16980
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 117.95470703
• Heavy Atom Count: 6
• Complexity: 87

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=O)S1

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.