Ethanethione, 1-phenyl-

Base Information

• Chemical Name: Ethanethione, 1-phenyl-
• CAS No.: 16696-68-7
• Molecular Formula: C8H8 S
• Molecular Weight: 136.218
• NSC Number: 167377
• DSSTox Substance ID: DTXSID20168212
• Nikkaji Number: J337.062C
• Wikidata: Q83037757
• Mol file: 16696-68-7.mol

Synonyms:Ethanethione, 1-phenyl-;16696-68-7;Ethanethione,1-phenyl-;Thioacetophenon;thioacetophenone;1-phenyl-ethanethione;SCHEMBL608234;DTXSID20168212;NSC167377;NSC-167377

Chemical Property of Ethanethione, 1-phenyl-

Chemical Property:

• Vapor Pressure: 0.431mmHg at 25°C
• Boiling Point: 201.7°C at 760 mmHg
• Flash Point: 75.8°C
• Density: 1.057g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.03467143
• Heavy Atom Count: 9
• Complexity: 101

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=S)C1=CC=CC=C1

Technology Process of Ethanethione, 1-phenyl-

There total 15 articles about Ethanethione, 1-phenyl- 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: 55.0%

acetophenone (98-86-2) → thioacetophenone (16696-68-7)

Guidance literature:

With 1,3-epithionaphtho<1,8-cd><1,2λ⁵,6λ⁵>thiadiphosphinine-1,3-dithione; In toluene; xylene; Product distribution; Heating; other carbonyl compounds;

DOI:10.1039/c39910000116

Reference yield: 27.0%

1-Phenylethanethiol (33877-11-1,33877-16-6,75081-57-1,6263-65-6) → thioacetophenone (16696-68-7) + (R)-(+)-1-phenylethyl sulphide (33877-16-6)

Guidance literature:

With 1,4-dithio-D,L-threitol; 5-(hydroxymethyl)furfural oxidase Val₄₆₅Thr mutant; In aq. phosphate buffer; isopropyl alcohol; at 30 ℃; for 24h; pH=7; Reagent/catalyst; enantioselective reaction; Kinetics; Resolution of racemate;

DOI:10.1002/anie.201713189

Reference yield:

2,4-Dimethyl-2,4,6-triphenyl-4H-[1,3]dithiin (23181-78-4) → styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + 2,4-diphenylthiophene (3328-86-7) + thioacetophenone (16696-68-7) + hydrogen sulfide (7783-06-4)

Guidance literature:

at 180 ℃;

upstream raw materials:

ethyl 3-phenyl-2-propenoate

thioacetic acid

phenyl(1-phenylethylidene)amine

2,4,6-trimethyl-2,4,6-triphenyl-[1,3,5]trithiane

Downstream raw materials:

2,5-bis<(diphenylmethylene)amino>thiophene-3,4-dicarbonitrile

acetophenone

styrene

ethylbenzene

Refernces

• 1、 Pickl, Mathias,Swoboda, Alexander,Romero, Elvira,Winkler, Christoph K.,Binda, Claudia,Mattevi, Andrea,Faber, Kurt,Fraaije, Marco W.. "Kinetic Resolution of sec-Thiols by Enantioselective Oxidation with Rationally Engineered 5-(Hydroxymethyl)furfural Oxidase". . p. 2864 - 2868. Retrieved 2018/03/08.
• 2、 Hewitt, Russell J.,Ong, Michelle Jui Hsien,Lim, Yi Wee,Burkett, Brendan A.. "Investigations of the Thermal Responsiveness of 1,4,2-Oxathiazoles". supporting information. p. 6687 - 6700. Retrieved 2015/10/29.