Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Base Information

• Chemical Name: Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate
• CAS No.: 172516-36-8
• Molecular Formula: C₁₂H₁₆O₃S₂
• Molecular Weight: 272.389
• DSSTox Substance ID: DTXSID70381111
• Nikkaji Number: J735.172K
• ChEMBL ID: CHEMBL337243
• Mol file: 172516-36-8.mol

Synonyms:172516-36-8;ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate;ethyl 4-hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate;CHEMBL337243;ETHYL 4-HYDROXY-3-(METHYLTHIO)-4,5,6,7-TETRAHYDRO-2-BENZOTHIOPHENE-1-CARBOXYLATE;HMS554J08;Maybridge1_004606;Oprea1_126570;DTXSID70381111;RBCWUWDOOSYVAH-UHFFFAOYSA-N;BDBM50048457;MFCD00173756;AKOS015908718;CCG-237361;SDCCGMLS-0066136.P001;ethyl 4-hydroxy-3-(methylsulfanyl)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate;FT-0626089;A811428;W-206030;4,5,6,7-Tetrahydro-3-(methylthio)-4-hydroxybenzo[c]thiophene-1-carboxylic acid ethyl ester;4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid ethyl ester;ethyl 3-methylsulfanyl-4-oxidanyl-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate;Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c] thiophene-1-carboxylate;4-Hydroxy-3-methylsulfanyl-4,5,6,7-tetrahydro-benzo[c]thiophene-1-carboxylic acid ethyl ester;4-hydroxy-3-methylsulfanyl-4,5,6,7tetrahydro-benzo[c]thiophene-1-carboxylic acid ethyl ester;Benzo[c]thiophene-1-carboxylicacid,4,5,6,7-tetrahydro-4-hydroxy-3-(methylthio)-,ethyl ester

Chemical Property of Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Chemical Property:

• Vapor Pressure: 3.97E-08mmHg at 25°C
• Melting Point: 119℃
• Boiling Point: 429.1°Cat760mmHg
• PKA: 13.76±0.20(Predicted)
• Flash Point: 213.3°C
• PSA: 100.07000
• Density: 1.31g/cm³
• LogP: 3.01640
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 272.05408672
• Heavy Atom Count: 17
• Complexity: 285

Purity/Quality:

97% ^*data from raw suppliers

ETHYL 4-HYDROXY-3-(METHYLTHIO)-4,5,6,7-TETRAHYDROBENZO[C]THIOPHENE-1-CARBOXYLATE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C2CCCC(C2=C(S1)SC)O

Technology Process of Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

There total 1 articles about Ethyl 4-hydroxy-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate 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: 81.0%

4,5,6,7-tetrahydro-3-methylthio-4-oxobenzo[c]thiophene-1-carboxylic Acid Ethyl Ester (168279-54-7) → Ethyl 4,5,6,7-tetrahydro-4-hydroxy-3-(methylthio)benzothiophene-1-carboxylate (172516-36-8)

Guidance literature:

With sodium tetrahydroborate; In ethanol; for 6h; Ambient temperature;

Reference yield: 85.0%

Ethyl 4,5,6,7-tetrahydro-4-hydroxy-3-(methylthio)benzothiophene-1-carboxylate (172516-36-8) → Ethyl 6,7-dihydro-3-(methylthio)benzothiophene-1-carboxylate (175202-53-6)

Guidance literature:

With Amberlyst 15; In chloroform; for 1h; Heating;

upstream raw materials:

4,5,6,7-tetrahydro-3-methylthio-4-oxobenzo[c]thiophene-1-carboxylic Acid Ethyl Ester

Downstream raw materials:

Ethyl 6,7-dihydro-3-(methylthio)benzothiophene-1-carboxylate