3-Ethylbenzenethiol

Base Information

• Chemical Name: 3-Ethylbenzenethiol
• CAS No.: 62154-77-2
• Molecular Formula: C8H10S
• Molecular Weight: 138.233
• Hs Code.: 2930909090
• European Community (EC) Number: 816-006-9
• DSSTox Substance ID: DTXSID00574397
• Wikidata: Q82463420

Synonyms:3-ETHYLBENZENETHIOL;62154-77-2;3-Ethylbenzene-1-thiol;3-ethylthiophenol;SCHEMBL1645043;DTXSID00574397;WULNDUPZYLKLBH-UHFFFAOYSA-N;AKOS006331139;EN300-673727

Chemical Property of 3-Ethylbenzenethiol

Chemical Property:

• Melting Point: -30°C (estimate)
• Refractive Index: 1.5690
• Boiling Point: 213.67°C (estimate)
• PKA: 6.69±0.10(Predicted)
• PSA: 38.80000
• Density: 1.0340
• LogP: 2.53770
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 138.05032149
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

3-ETHYLBENZENETHIOL ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)S

Technology Process of 3-Ethylbenzenethiol

There total 2 articles about 3-Ethylbenzenethiol 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:

[Dimethylamino-(3-ethyl-phenylsulfanyl)-methylene]-dimethyl-ammonium; iodide → 3-ethyl-thiophenol (62154-77-2) + tetramethylurea (632-22-4)

Guidance literature:

at 20 ℃; Rate constant; pH=11;

DOI:10.1002/ardp.19873200304

Reference yield:

1-bromo-3-ethylbenzene (2725-82-8) → 3-ethyl-thiophenol (62154-77-2)

Guidance literature:

With magnesium; Yield given. Multistep reaction; 1) ether, reflux, 2 h; 2) RT, 2 h;

DOI:10.1135/cccc19823134

Reference yield: 100.0%

3-ethyl-thiophenol (62154-77-2) + (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (206193-17-1) → C20H19F3N2O2S

Guidance literature:

3-ethyl-thiophenol; With sodium hydride; In tetrahydrofuran; mineral oil;

(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide; In tetrahydrofuran; mineral oil; at 20 ℃; for 20h;

DOI:10.1039/d0ob02083d

upstream raw materials:

1-bromo-3-ethylbenzene

Downstream raw materials:

2-(3-Ethylphenylthio)benzoic Acid

<2-(3-Ethylphenylthio)phenyl>acetic Acid

(3-ethylphenyl)(methyl)sulfane

3-Ethyl-11-(4-methylpiperazino)-10,11-dihydrodibenzothiepin

Refernces

Potential psychotropic and anthistamine agents: 1- and 3-alkyl-9-(3-dimethylaminopropylidene)- thioxanthenes and 3-alkyl-11-piperazino-10,11-dihydrodibenzo[b,f]thiepins

10.1135/cccc19823134

The research explores the synthesis and pharmacological properties of various thioxanthene and dibenzo[b,f]thiepin derivatives. The study involves the use of chemicals such as 3-methylthiophenol, 3-ethylthiophenol, 2-iodobenzoic acid, (2-iodophenyl)acetic acid, potassium hydroxide, copper, sulfuric acid, polyphosphoric acid, 3-dimethylaminopropylmagnesium chloride, and various piperazine derivatives. These chemicals are used in a series of reactions to produce compounds with potential antihistamine and psychotropic activities. The synthesized compounds are tested for their pharmacological effects, including antihistamine activity, central depressant effects, cataleptic activity, and antireserpine activity. The research aims to investigate the impact of substituents in unusual positions on the pharmacological profiles of these compounds, with potential applications in treating conditions like gastric hyperacidity, ulcers, and central nervous system disorders.

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