Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester

Base Information

• Chemical Name: Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester
• CAS No.: 632301-59-8
• Molecular Formula: C₁₈H₁₈N₂OS
• Molecular Weight: 310.42
• DSSTox Substance ID: DTXSID30474230
• Wikidata: Q82304094
• Mol file: 632301-59-8.mol

Synonyms:632301-59-8;Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester;DTXSID30474230;S-4-(Di(1H-pyrrol-2-yl)methyl)benzyl ethanethioate

Chemical Property of Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 310.11398438
• Heavy Atom Count: 22
• Complexity: 352

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC1=CC=C(C=C1)C(C2=CC=CN2)C3=CC=CN3

Technology Process of Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester

There total 1 articles about Ethanethioic acid, S-[[4-(di-1H-pyrrol-2-ylmethyl)phenyl]methyl] ester 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: 45.0%

pyrrole (109-97-7,30604-81-0) + 4-(S-acetylthiomethyl)benzaldehyde (156866-53-4) → 5-[4-(S-acetylthiomethyl)phenyl]dipyrromethane (632301-59-8)

Guidance literature:

at 20 ℃; for 1h;

DOI:10.1021/jo034861c

Reference yield:

1,9-bis(1-hydroxyhexyl)-5-pentyldipyrromethane (705251-23-6) + 5-[4-(S-acetylthiomethyl)phenyl]dipyrromethane (632301-59-8) → 5-[4-(S-acetylthiomethyl)phenyl]-10,15,20-tri-n-pentylporphyrin

Guidance literature:

1,9-bis(1-hydroxyhexyl)-5-pentyldipyrromethane; 5-[4-(S-acetylthiomethyl)phenyl]dipyrromethane; With ytterbium(III) triflate; In dichloromethane; at 20 ℃; for 1h;

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; for 1h;

DOI:10.1021/jo034944t

Reference yield:

5-[4-(S-acetylthiomethyl)phenyl]dipyrromethane (632301-59-8) → Zinc(II)-5-[4-(S-acetylthiomethyl)phenyl]-10,20-bis(4-ethynylphenyl)-15-mesitylporphyrin

Guidance literature:

Multi-step reaction with 2 steps

1.1: TFA / acetonitrile / 0.08 h

1.2: 197 mg / DDQ / acetonitrile / 1 h / 20 °C

2.1: 97 percent / Zn(OAc)2*2H₂O / CHCl₃; methanol / 20 °C

With zinc diacetate; trifluoroacetic acid; In methanol; chloroform; acetonitrile;

DOI:10.1021/jo034861c

upstream raw materials:

pyrrole

4-(S-acetylthiomethyl)benzaldehyde