5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione

Base Information

• Chemical Name: 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione
• CAS No.: 16101-90-9
• Molecular Formula: C₉H₆S₄
• Molecular Weight: 242.411
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID20384213
• Nikkaji Number: J752.054I
• Wikidata: Q82176186
• ChEMBL ID: CHEMBL1173196
• Mol file: 16101-90-9.mol

Synonyms:5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione;16101-90-9;4-phenyl-5-sulfanyldithiole-3-thione;4-Phenyl-5-sulfanyl-3H-1,2-dithiole-3-thione;5-Mercapto-4-phenyl-1,2-dithiole-3-thione;SCHEMBL5502718;CHEMBL1173196;DTXSID20384213;MFCD00052322;AKOS015908703;AS-9138;CS-0447583;FT-0620545;4-Phenyl-5-mercapto-3H-1,2-dithiol-3-thione

Chemical Property of 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione

Chemical Property:

• Vapor Pressure: 7.29E-06mmHg at 25°C
• Melting Point: 153 °C
• Refractive Index: 1.8
• Boiling Point: 387.5 °C at 760 mmHg
• PKA: 4.12±0.20(Predicted)
• Flash Point: 188.2 °C
• PSA: 127.37000
• Density: 1.5 g/cm³
• LogP: 4.49480
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 241.93523489
• Heavy Atom Count: 13
• Complexity: 250

Purity/Quality:

99%, ^*data from raw suppliers

4-Phenyl-5-thio-3H-1,2-dithiole-3-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=C(SSC2=S)S

Technology Process of 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione

There total 1 articles about 5-Mercapto-4-phenyl-3H-1,2-dithiole-3-thione 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:

→ 5-mercapto-4-phenyl-1,2-dithiole-3-thione (16101-90-9)

Guidance literature:

2-Phenylpropylbromid, Schwefel, DMF;

DOI:10.1039/P19740000863

Reference yield:

5-mercapto-4-phenyl-1,2-dithiole-3-thione (16101-90-9) → dithiocarboxy phenyl thioketene

Guidance literature:

at 800 - 1000 ℃;

DOI:10.1016/0040-4039(96)00941-0

Reference yield:

morpholine (110-91-8,99108-56-2) + 5-mercapto-4-phenyl-1,2-dithiole-3-thione (16101-90-9) → 5-morpholin-4-ylsulfanyl-4-phenyl-[1,2]dithiole-3-thione (18274-75-4)

Guidance literature:

Multistep reaction; (i) NaClO, (ii) /BRN= 1242327/;

DOI:10.1039/j39680001077

Downstream raw materials:

5-morpholin-4-ylsulfanyl-4-phenyl-[1,2]dithiole-3-thione

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