1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
• CAS No.: 80967-34-6
• Molecular Formula: C11H11FOS2
• Molecular Weight: 242.338
• DSSTox Substance ID: DTXSID10384565
• Nikkaji Number: J1.573.368C
• ChEMBL ID: CHEMBL1322567
• Mol file: 80967-34-6.mol

Synonyms:80967-34-6;1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one;1-(4-Fluoro-phenyl)-3,3-bis-methylsulfanyl-propenone;1-(4-FLUORO-PHENYL)-3,3-BIS-METHYLSULFANYL-PROPEN-1-ONE;Maybridge3_001417;MLS000851476;SCHEMBL6139630;CHEMBL1322567;1-(4-fluorophenyl)-3,3-bis(methylthio)prop-2-en-1-one;DTXSID10384565;WSHCMRXFHOORNG-UHFFFAOYSA-N;HMS1435A09;HMS2802N13;AKOS040713346;AG-H-25572;IDI1_012804;SMR000457919;(4-Fluorobenzoyl)ketene dimethyldithioacetal;FT-0707521;EN300-7471709;1-(4-fluorophenyl)-3,3-di(methylthio)prop-2-en-1-one;Z1509553272;1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-propen-1-one

Chemical Property of 1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Chemical Property:

• PSA: 67.67000
• LogP: 3.57580
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 242.02353548
• Heavy Atom Count: 15
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Fluorophenyl)-3,3-bis-methylsulfanylpropenone 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=CC(=O)C1=CC=C(C=C1)F)SC

Technology Process of 1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

There total 3 articles about 1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one 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: 85.0%

carbon disulfide (75-15-0,12122-00-8) + 1-(4-fluorophenyl)ethanone (403-42-9) + methyl iodide (74-88-4) → 1-(4-fluorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (80967-34-6)

Guidance literature:

1-(4-fluorophenyl)ethanone; With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 0.25h;

carbon disulfide; methyl iodide; In tetrahydrofuran; at 20 ℃; for 10h;

DOI:10.1055/s-2008-1077977

Reference yield:

carbon disulfide (75-15-0,12122-00-8) + 1-(4-fluorophenyl)ethanone (403-42-9) + dimethyl sulfate (77-78-1) → 1-(4-fluorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (80967-34-6)

Guidance literature:

1-(4-fluorophenyl)ethanone; With potassium tert-butylate; In tetrahydrofuran; at 0 ℃; for 0.25h; Inert atmosphere;

carbon disulfide; In tetrahydrofuran; at 0 ℃; for 4h; Inert atmosphere;

dimethyl sulfate; In tetrahydrofuran; at 0 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1039/c4ob01300j

Reference yield:

→ 1-(4-fluorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (80967-34-6)

Guidance literature:

upstream raw materials:

carbon disulfide

1-(4-fluorophenyl)ethanone

methyl iodide

dimethyl sulfate

Downstream raw materials:

1-(4-fluoro-phenyl)-2-(tetrahydro-pyrimidin-2-ylidene)-ethanone

6-(4-fluorophenyl)-N-(2-hydroxyethyl)-2-oxo-4-(piperidin-1-yl)-2H-pyran-3-carboxamide

C₁₇H₁₃FN₂OS₂

C₁₉H₁₇FN₂O₂S₂