4,5-Dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole

Base Information

• Chemical Name: 4,5-Dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole
• CAS No.: 49868-52-2
• Molecular Formula: C9H10 S4
• Molecular Weight: 246.442
• DSSTox Substance ID: DTXSID50357435
• Nikkaji Number: J974.248D
• Wikidata: Q82137333
• Mol file: 49868-52-2.mol

Synonyms:Trimethyl-TTF;49868-52-2;4,4',5-Trimethyltetrathiafulvalene;4,5-dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole;trimethyltetrathiafulvalene;SCHEMBL4265773;DTXSID50357435;AKOS015898836;ETHYL5-(2-THIENYL)ISOXAZOLE-3-CARBOXYLATE

Chemical Property of 4,5-Dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole

Chemical Property:

• PSA: 101.20000
• LogP: 5.18570
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 245.96653501
• Heavy Atom Count: 13
• Complexity: 320

Purity/Quality:

99.0% ^*data from raw suppliers

4,4',5-TRIMETHYLTETRATHIAFULVALENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CSC(=C2SC(=C(S2)C)C)S1

Technology Process of 4,5-Dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole

There total 2 articles about 4,5-Dimethyl-2-(4-methyl-1,3-dithiol-2-ylidene)-1,3-dithiole 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:

4,5-dimethyl 1,3-dithiolylium hexafluorophosphonate + hexafluorophosphate de 4-methyl-1,3-dithiolium-2-triphenylphosphonium (141192-76-9) → tetramethyltetrathiafulvalene (50708-37-7) + dimethyltetrathiafulvalene (54397-97-6) + 4,4’,5-trimethyltetrathiafulvalene (49868-52-2) + triphenylphosphine (603-35-0)

Guidance literature:

With n-butyllithium; triethylamine; Yield given. Multistep reaction. Yields of byproduct given;

Reference yield:

hexafluorophosphate de 4,5-dimethyl-1,3-dithiolium-2-triphenylphosphonium (107907-69-7) + hexafluorophosphate de 4-methyl-1,3-dithiolium → tetramethyltetrathiafulvalene (50708-37-7) + dimethyltetrathiafulvalene (54397-97-6) + 4,4’,5-trimethyltetrathiafulvalene (49868-52-2) + triphenylphosphine (603-35-0)

Guidance literature:

With n-butyllithium; triethylamine; Yield given. Multistep reaction. Yields of byproduct given;

Reference yield: 59.0%

diphenylantimony(III) chloride (2629-47-2) + 4,4’,5-trimethyltetrathiafulvalene (49868-52-2) → 3-diphenylstibino-4,3',4'-trimethyltetrathiafulvalene (498552-09-3)

Guidance literature:

With nBuLi; diisopropylamine; In diethyl ether; hexane; diisopropylamine and nBuLi in hexane were added to soln. of ligand in Et2O at -78°C, stirred for 2 h at -78°C, treated with SbClPh2 in Et2O, warmed to room temp., stirred overnight; filtered through silica gel with toluene, solvent was removed, sublimed at 75°C, recrystd. from Et2O; elem. anal.;

DOI:10.1039/b205594p

upstream raw materials:

hexafluorophosphate de 4-methyl-1,3-dithiolium-2-triphenylphosphonium

hexafluorophosphate de 4,5-dimethyl-1,3-dithiolium-2-triphenylphosphonium

Downstream raw materials:

diphenyl(4',5,5'-trimethyl-1,1',3,3'-tetrathia-4-fulvalenyl)phosphine

3-diphenylstibino-4,3',4'-trimethyltetrathiafulvalene