1,4,7-Trithionane

Base Information

• Chemical Name: 1,4,7-Trithionane
• CAS No.: 6573-11-1
• Molecular Formula: C6H12 S3
• Molecular Weight: 180.359
• Hs Code.: 2930909090
• European Community (EC) Number: 621-680-0
• NSC Number: 650798
• UNII: UD7TP2TQQ7
• DSSTox Substance ID: DTXSID40215934
• Nikkaji Number: J384.784E
• Wikipedia: 1,4,7-Trithiacyclononane
• Wikidata: Q4545688
• Metabolomics Workbench ID: 55569
• ChEMBL ID: CHEMBL1965619
• Mol file: 6573-11-1.mol

Synonyms:1,4,7-Trithionane;1,4,7-Trithiacyclononane;6573-11-1;[9]aneS3;UD7TP2TQQ7;CHEBI:37418;NSC650798;NSC-650798;Triethylene trisulfide;UNII-UD7TP2TQQ7;9-THIACROWN-3;SCHEMBL270617;CHEMBL1965619;DTXSID40215934;1,4,7-Trithiacyclononane, 97%;MFCD00010859;AKOS015856600;NSC 650798;NCI60_017715;CS-0435388;FT-0636183;T1972;T72788;Q4545688

Chemical Property of 1,4,7-Trithionane

Chemical Property:

• Vapor Pressure: 0.00123mmHg at 25°C
• Melting Point: 78-81 °C(lit.)
• Boiling Point: 308.6°C at 760 mmHg
• Flash Point: 149.3°C
• PSA: 75.90000
• Density: 1.14g/cm³
• LogP: 2.19960
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 180.01011390
• Heavy Atom Count: 9
• Complexity: 45.1

Purity/Quality:

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

1,4,7-Trithiacyclononane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CSCCSCCS1
• Uses: 1,4,7-Trithiacyclononane (9S3) is a tridentate thioether ligand that can be used to prepare complexes with a wide variety of transition metal ions. These complexes often possess exceptional electronic and redox properties. 9S3 ligand reacts with palladium metal ion to form palladium(II) thioether complex, which is used as a catalyst in the C-H activation reactions. Manganese complex of 9S3 ligand is employed as a catalyst for the oxidation of olefins, alkanes, and alcohols.

Technology Process of 1,4,7-Trithionane

There total 3 articles about 1,4,7-Trithionane 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: 60.0%

→ 1,4,7-trithiacyclononane (6573-11-1)

Guidance literature:

With bis(tetramethylammonium) 3-thiapentane-1,5-dithiolate; In dimethyl sulfoxide; for 48h; Ambient temperature;

DOI:10.1016/0022-328X(85)88027-X

Reference yield:

bis(tetramethylammonium) 3-thiapentane-1,5-dithiolate (92314-36-8) + ethylene dibromide (106-93-4) → 1,4,7-trithiacyclononane (6573-11-1)

Guidance literature:

Yield given. Multistep reaction;

Reference yield:

→ 1,4,7-trithiacyclononane (6573-11-1)

Guidance literature:

DOI:10.1021/jo00435a030

upstream raw materials:

bis(tetramethylammonium) 3-thiapentane-1,5-dithiolate

ethylene dibromide

Downstream raw materials:

{RuH(CS)PPh₃(1,4,7-tetrathiacyclononane)}ClO₄

{RuCl(CS)PPh₃(1,4,7-tetrathiacyclononane)}ClO₄

carbonyl(triphenylphosphine)(1,4,7-trithiacyclononane-S,S',S'')rhodium hexafluorophosphate

RuCl(CO)(P(C₆H₅)3)(C₆H₁₂S₃)⁽¹⁺⁾*PF₆^(1-)=(RuCl(CO)(P(C₆H₅)3)(C₆H₁₂S₃))PF₆

Refernces

• 1、 Sellmann, Dieter,Zapf, Lothar. "UEBERGANGSMETALLKOMPLEXE MIT SCHWEFELLIGANDEN. X. SUBSTITUTIONS- UND REDOX-REAKTIONEN VON MOLYBDAEN(0)-CARBONYL-KOMPLEXEN MIT DEN MEHRZAEHNIGEN THIOETHER-THIOL-LIGANDEN 1,2-METHYLTHIOBENZOLTHIOL, 1,4,7-TRITHIAHEPTAN, 2,3,8,9-DIBENZO-1,4,7,10-TETRATHIADECAN SOWIE 1,2-BENZOLDITHIOL". . p. 57 - 70. Retrieved 2007/10/02.