1,2,3-Trithiane-4-pentanoic Acid

Base Information

• Chemical Name: 1,2,3-Trithiane-4-pentanoic Acid
• CAS No.: 1204245-29-3
• Molecular Formula: C8H14O2S3
• Molecular Weight: 238.4
• UNII: UQ303H498S
• Wikidata: Q27291204
• Mol file: 1204245-29-3.mol

Synonyms:1,2,3-Trithiane-4-pentanoic Acid;1204245-29-3;6,8-Epitrithiooctanoic acid;5-(trithian-4-yl)pentanoic acid;UQ303H498S;5-(1,2,3-TRITHIAN-4-YL)PENTANOIC ACID;UNII-UQ303H498S;starbld0008040;SCHEMBL1436766;BCP10865;1,2,3-TRITHIANE-4-VALERIC ACID;(+/-)-6,8-EPITRITHIOOCTANOIC ACID;6,8-EPITRITHIOOCTANOIC ACID, (+/-)-;THIOCTIC ACID IMPURITY A [EP IMPURITY];A934528;Q27291204

Chemical Property of 1,2,3-Trithiane-4-pentanoic Acid

Chemical Property:

• Boiling Point: 424.8±37.0 °C(Predicted)
• PKA: 4.74±0.10(Predicted)
• PSA: 113.20000
• Density: 1.277±0.06 g/cm3(Predicted)
• LogP: 3.43330
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 238.01559321
• Heavy Atom Count: 13
• Complexity: 164

Purity/Quality:

99%, ^*data from raw suppliers

1,2,3-Trithiane-4-pentanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSSSC1CCCCC(=O)O
• Uses: 1,2,3-Trithiane-4-pentanoic Acid is used in the process for preparation of thioctic acid with low solvent residue.

Technology Process of 1,2,3-Trithiane-4-pentanoic Acid

There total 4 articles about 1,2,3-Trithiane-4-pentanoic Acid 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: 32.06%

dihydrolipoic acid (462-20-4) → 1,2,3-trithiane-4-pentanoic acid (1204245-29-3)

Guidance literature:

With formaldehyd; sodium sulphide nonahydrate; In tetrahydrofuran; water; at 10 - 20 ℃; for 3h;

Reference yield:

C8H13O2S3(1-)*Na(1+) → 1,2,3-trithiane-4-pentanoic acid (1204245-29-3)

Guidance literature:

With phosphoric acid; In water; for 0.5h; pH=1 - 2;

Reference yield:

6,8-dichlorooctanoic acid ethyl ester (1070-64-0) → 1,2,3-trithiane-4-pentanoic acid (1204245-29-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium hydroxide / water / 3 h / 65 °C

2: sulfur; sodiumsulfide nonahydrate / water / 6 h / 50 °C

3: phosphoric acid / water / 0.5 h / pH 1 - 2

With sodiumsulfide nonahydrate; phosphoric acid; sulfur; sodium hydroxide; In water;

upstream raw materials:

6,8-dichlorooctanoic acid ethyl ester

Thioctic acid

dihydrolipoic acid

Refernces

• 1、 -. "Preparation method of lipoic acid process impurity". . . Retrieved 2020/07/12.