Thiepane

Base Information

• Chemical Name: Thiepane
• CAS No.: 4753-80-4
• Molecular Formula: C6H12 S
• Molecular Weight: 116.227
• European Community (EC) Number: 225-279-8
• UNII: 0P85C3FTE3
• DSSTox Substance ID: DTXSID80197189
• Nikkaji Number: J44.109K
• Wikipedia: Thiepane
• Wikidata: Q180508
• Mol file: 4753-80-4.mol

Synonyms:Thiepane;thiepan;4753-80-4;Thiacycloheptane;Hexamethylene sulfide;0P85C3FTE3;EINECS 225-279-8;Hexahydrothiepin;hexahydrothiepine;Thiepin, hexahydro-;UNII-0P85C3FTE3;SCHEMBL67261;DTXSID80197189;AKOS006281268;FT-0635429;Q180508

Chemical Property of Thiepane

Chemical Property:

• Vapor Pressure: 1.88mmHg at 25°C
• Melting Point: 173-174°C
• Refractive Index: 1.5044
• Boiling Point: 171.3°Cat760mmHg
• Flash Point: 51.7°C
• PSA: 25.30000
• Density: 0.939g/cm³
• LogP: 2.29360
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 116.06597156
• Heavy Atom Count: 7
• Complexity: 37.4

Purity/Quality:

99% ^*data from raw suppliers

Thiepan ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCSCC1
• Uses: Thiepan (cas# 4753-80-4) is a compound useful in organic synthesis.

Technology Process of Thiepane

There total 16 articles about Thiepane 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: 65.0%

1-thiacycloheptane 1-oxide (6251-34-9) → thiepane (4753-80-4)

Guidance literature:

With trifluoro-[1,3,5]triazine; In 1,4-dioxane; for 3h;

DOI:10.1055/s-1980-28973

Reference yield: 62.4%

1 ,6-dibromohexane (629-03-8) → thiepane (4753-80-4)

Guidance literature:

With aluminum oxide; sulfide ion; In toluene; at 95 ℃; for 20h;

DOI:10.1016/0040-4039(93)88023-C

Reference yield: 18.0%

1 ,6-dibromohexane (629-03-8) → thiepane (4753-80-4) + 1,8-dithia-cyclotetradecane (295-32-9)

Guidance literature:

With hexamethyldisilathiane; methyllithium; In tetrahydrofuran; for 6h; Heating;

DOI:10.1021/jo00224a066

upstream raw materials:

1 ,6-dibromohexane

1,6-diiodohexane

hex-5-ene-1-thiol

1-thiacycloheptane 1-oxide

Downstream raw materials:

Hexamethylene sulfone

1-thiacycloheptane 1-oxide

Trifluoro-methanesulfonate1-ethoxycarbonylmethyl-2-phenylethynyl-thiepanium;

2-Phenylethynyl-thiepane

Refernces

• 1、 Rahimizadeh,Feizyzadeh,Bakavoli,Eshghi. "Synthesis of 3,6-diaryl-1,4,5-thiadiazepines from substituted 2-thiocyano acetophenone and investigation of reaction mechanism". . p. 276 - 283. Retrieved 2013/08/26.
• 2、 Tan,Pagni,Kabalka,Hillmeyer,Woosley. "The macrocyclization reaction of terminal dibromoalkanes with sulfide on alumina. The use of a solid support as an alternative to the high dilution technique". . p. 7709 - 7712. Retrieved 2007/10/02.