4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione

Base Information

• Chemical Name: 4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione
• CAS No.: 14085-34-8
• Molecular Formula: C7H8 S3
• Molecular Weight: 188.339
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50879102
• Nikkaji Number: J1.798.212E,J580.365I
• Wikidata: Q82861147
• ChEMBL ID: CHEMBL361852
• Mol file: 14085-34-8.mol

Synonyms:4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione;14085-34-8;4,5,6,7-tetrahydro-3H-1,2-benzodithiole-3-thione;4,5,6,7-TETRAHYDRO-1,2-BENZODITHIOLE-3-THIONE;CHEMBL361852;SCHEMBL6901012;DTXSID50879102;WNPWNYMVKHOGRA-UHFFFAOYSA-N;Tetrahydro-1,2-benzodithiole-3-thione;4,5-Tetramethylene-3H-1,2-dithiol-3-thione;EN300-1693507;4,5,6,7-tetrahydro-[1,2]benzodithiole-3-thione;4,5,6,7-Tetrahydro-3H-1,2-benzodithiol-3-thione;Z1255399361;4,5,6,7-tetrahydro-3H-benzo[c][1,2]dithiole-3-thione;Methyl2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Chemical Property of 4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione

Chemical Property:

• Vapor Pressure: 0.000428mmHg at 25°C
• Refractive Index: 1.5410 (estimate)
• Boiling Point: 325.8°Cat760mmHg
• Flash Point: 150.8°C
• PSA: 88.57000
• Density: 1.41g/cm³
• LogP: 3.41790
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 187.97881378
• Heavy Atom Count: 10
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

4,5,6,7-TETRAHYDRO-BENZO[1,2]DITHIOLE-3-THIONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C(=S)SS2

Technology Process of 4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione

There total 11 articles about 4,5,6,7-Tetrahydro-benzo[1,2]dithiole-3-thione 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: 86.0%

→ 4,5,6,7-tetrahydro-3H-1,2-benzodithiole-3-thione (14085-34-8)

Guidance literature:

With sulfur; tetraphosphorus decasulfide; Hexamethyldisiloxane; In xylene; for 1h; Heating;

DOI:10.1016/S0040-4039(00)01813-X

Reference yield: 84.0%

ethyl 2-oxocyclohexane carboxylate (1655-07-8) → 4,5,6,7-tetrahydro-3H-1,2-benzodithiole-3-thione (14085-34-8)

Guidance literature:

With tetraphosphorus decasulfide; Hexamethyldisiloxane; sulfur; In xylene; for 1h; Heating;

DOI:10.1021/jo0256742

Reference yield: 77.0%

carbon disulfide (75-15-0,12122-00-8) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 4,5,6,7-tetrahydro-3H-1,2-benzodithiole-3-thione (14085-34-8)

Guidance literature:

cyclohexanone; With potassium hydride; In tetrahydrofuran; for 0.25h;

carbon disulfide; With hexamethyldisilathiane; In tetrahydrofuran; for 0.333333h;

With hexachloroethane; In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)01191-6

upstream raw materials:

4,5,6,7-tetrahydro-benzo[1,2]dithiol-3-one

ethyl 2-oxocyclohexane carboxylate

biphenyl

Cyclohexanone-2-carbaldehyde

Downstream raw materials:

7-[1,3]dithiolan-2-ylidene-2-phenyl-4,5,6,7-tetrahydro-benzo[d]isothiazole-3-thione

1,4-bis-methylsulfanyl-3-phenyl-3,5,6,7-tetrahydro-2,2aλ⁴-dithia-3-aza-cyclopenta[cd]indene

7-[1,3]dithiolan-2-ylidene-3-methylsulfanyl-2-phenyl-4,5,6,7-tetrahydro-benzo[d]isothiazolium; iodide

4,5-diphenyl-3H-1,2-dithiol-3-one