7,14,21-Trithiatrispiro[5.1.58.1.515.16]henicosane

Base Information

• Chemical Name: 7,14,21-Trithiatrispiro[5.1.58.1.515.16]henicosane
• CAS No.: 177-58-2
• Molecular Formula: C18H30S3
• Molecular Weight: 342.634
• NSC Number: 160443
• DSSTox Substance ID: DTXSID60303706
• Nikkaji Number: J117.960H
• Wikidata: Q82049127
• Mol file: 177-58-2.mol

Synonyms:7,14,21-trithiatrispiro[5.1.58.1.515.16]henicosane;177-58-2;NSC160443;DTXSID60303706;BRDFWWQBADGJNE-UHFFFAOYSA-N;NSC-160443;2,4,4,6,6-Tris(pentamethylene)-s-trithiane;2,2,4,4,6,6-Tris(pentamethylene)-s-trithiane;7,21-Trithiatrispiro[5.1.5.1.5.1]heneicosane;2,4,4,6,6-Tris(pentamethylene)-1,3,5-trithiane;2,2,4,4,6,6-Tris(pentamethylene)-1,3,5-trithiane;7,14,21-Trithiatrispiro[5.1.5.1.5.1]heneicosane;Trispiro[s-trithiane-2,1'':6,1'''-tricyclohexane];7,14,21-Trithiatrispiro[5.1.5.1.5.1]henicosane #;1,3,5-Trithiane, 2,2,4,4,6,6-tris(1,5-pentanediyl)-;1,5-Trithiane, 2,2,4,4,6,6-tris(1,5-pentanediyl)-;Trispiro(s-trithiane-2,1':4,1'':6,1'''-tricyclohexane)

Chemical Property of 7,14,21-Trithiatrispiro[5.1.58.1.515.16]henicosane

Chemical Property:

• Vapor Pressure: 3.76E-09mmHg at 25°C
• Boiling Point: 486.7°Cat760mmHg
• Flash Point: 249.8°C
• PSA: 75.90000
• Density: 1.17g/cm³
• LogP: 7.18080
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 342.15096448
• Heavy Atom Count: 21
• Complexity: 286

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC2(CC1)SC3(CCCCC3)SC4(S2)CCCCC4

Technology Process of 7,14,21-Trithiatrispiro[5.1.58.1.515.16]henicosane

There total 5 articles about 7,14,21-Trithiatrispiro[5.1.58.1.515.16]henicosane 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: 61.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2,2,4,4,6,6-tris(pentamethylene)-1,3,5-trithiane (177-58-2)

Guidance literature:

With hexamethyldisilathiane; trimethylsilyl trifluoromethanesulfonate; In acetonitrile; for 9h; Ambient temperature;

DOI:10.1016/0040-4039(93)89036-P

Reference yield:

cyclohexane-1,1-dithiol (3855-24-1) → 2,2,4,4,6,6-tris(pentamethylene)-1,3,5-trithiane (177-58-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 52 percent / Et₃N / benzene / 3 h

2: toluene / 2 h / 110 °C

With triethylamine; In toluene; benzene;

DOI:10.1007/BF01170751

Reference yield:

4-Trifluoromethyl-1,5-dithia-3-aza-spiro[5.5]undec-3-en-2-one → 2,2,4,4,6,6-tris(pentamethylene)-1,3,5-trithiane (177-58-2)

Guidance literature:

In toluene; at 110 ℃; for 2h;

DOI:10.1007/BF01170751

upstream raw materials:

cyclohexanone

cyclohexane-1,1-dithiol

Downstream raw materials:

1,2-dicyclohexyl disulfide