2-Thiepanone

Base Information

• Chemical Name: 2-Thiepanone
• CAS No.: 17689-16-6
• Molecular Formula: C6H10OS
• Molecular Weight: 130.22
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70170204
• Nikkaji Number: J48.706F
• Wikidata: Q83040101
• Mol file: 17689-16-6.mol

Synonyms:2-Thiepanone;Thiepan-2-one;17689-16-6;BRN 6855682;Hexanoic acid, 6-mercapto-, epsilon-(thiolactone);SCHEMBL1024258;DTXSID70170204

Chemical Property of 2-Thiepanone

Chemical Property:

• Vapor Pressure: 0.0455mmHg at 25°C
• Refractive Index: 1.5115 (estimate)
• Boiling Point: 237.2°Cat760mmHg
• Flash Point: 101.1°C
• PSA: 42.37000
• Density: 1.083g/cm³
• LogP: 1.82020
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 130.04523611
• Heavy Atom Count: 8
• Complexity: 90.5

Purity/Quality:

99%, ^*data from raw suppliers

2-THIEPANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)SCC1

Technology Process of 2-Thiepanone

There total 4 articles about 2-Thiepanone 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: 73.0%

6-bromohexanoyl chloride (22809-37-6) → ε-thiocaprolactone (17689-16-6)

Guidance literature:

With hexamethyldisilathiane; lithium triethylborohydride; In tetrahydrofuran; for 6h; Heating;

DOI:10.1021/jo00224a066

Reference yield: 13.0%

6-bromohexanoyl chloride (22809-37-6) → ε-thiocaprolactone (17689-16-6) + 1,8-Dithia-cyclotetradecane-2,9-dione

Guidance literature:

With benzyltriethylammonium tetrathiomolybdate; In acetonitrile; at 25 ℃; for 22h;

DOI:10.1016/S0040-4020(97)00756-4

Reference yield:

6-mercaptocaproic acid (17689-17-7) → ε-thiocaprolactone (17689-16-6)

Guidance literature:

With phosphorus pentoxide; at 20 - 220 ℃; under 10 Torr; Inert atmosphere;

DOI:10.1021/acs.macromol.5b01463

upstream raw materials:

6-bromohexanoyl chloride

6-mercaptocaproic acid

6-bromohexanoic acid

Downstream raw materials:

C₃₈H₄₀N₂O₉S₂

Refernces

• 1、 Bhar, Debjani,Chandrasekaran. "Synthesis of thiolactones using benzyltriethylammonium tetrathiomolybdate as sulfur transfer reagent". . p. 11835 - 11842. Retrieved 2007/10/03.