1,4,7-Trithiecane

Base Information

• Chemical Name: 1,4,7-Trithiecane
• CAS No.: 111381-84-1
• Molecular Formula: C7H14S3
• Molecular Weight: 194.38100
• European Community (EC) Number: 631-216-9
• DSSTox Substance ID: DTXSID10357436
• Nikkaji Number: J465.278I
• Wikidata: Q82137335
• Mol file: 111381-84-1.mol

Synonyms:1,4,7-trithiecane;111381-84-1;1,4,7-trithiacyclodecane;SCHEMBL6180707;DTXSID10357436

Chemical Property of 1,4,7-Trithiecane

Chemical Property:

• Vapor Pressure: 0.000369mmHg at 25°C
• Boiling Point: 328.1oC at 760 mmHg
• Flash Point: 159.9oC
• PSA: 75.90000
• Density: 1.105g/cm3
• LogP: 2.58970
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 194.02576397
• Heavy Atom Count: 10
• Complexity: 67.3

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSCCSCCSC1

Technology Process of 1,4,7-Trithiecane

There total 2 articles about 1,4,7-Trithiecane 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: 14.0%

C21H28O6S4 + ethane-1,2-dithiol (540-63-6) → <13>-ane-S4 (25423-54-5) + 1,4,7-trithiacyclodecane (111381-84-1)

Guidance literature:

With potassium carbonate; ethane-1,2-dithiol; In N,N-dimethyl-formamide; at 120 ℃;

DOI:10.1016/j.tetlet.2005.09.050

Reference yield:

3-thiapentan-1,5-dithiol (3570-55-6) + 1,3-Dichloropropane (142-28-9) → 1,4,7-trithiacyclodecane (111381-84-1)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide;

DOI:10.1039/c39920001558

Reference yield:

[ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2 (52462-29-0) + tetraphenylborate anion (4358-26-3) + 1,4,7-trithiacyclodecane (111381-84-1) → meso-bis(1,4,7-trithiacyclododecane)ruthenium(II) tetraphenylborate * 1.5 H2O

Guidance literature:

In methanol; N2-atmosphere; refluxing Ru-complex with ligand for 25 min, cooling, pptn. with BPh4(1-); collection (filtration), washing (EtOH, ether), drying in air, recrystn.(warm water); elem. anal.;

DOI:10.1016/0020-1693(95)04752-2

upstream raw materials:

3-thiapentan-1,5-dithiol

1,3-Dichloropropane

ethane-1,2-dithiol

Refernces

• 1、 Qu, Wenchao,Rorabacher, David B.,Taschner, Michael J.. "Sulfide ion transfer from a vicinal dithiolate. A new route for the synthesis of mesocyclic trithiaethers". . p. 8057 - 8060. Retrieved 2007/10/03.