5-(Phenylthio)pentan-2-one

Base Information

• Chemical Name: 5-(Phenylthio)pentan-2-one
• CAS No.: 81358-55-6
• Molecular Formula: C11H14OS
• Molecular Weight: 194.298
• DSSTox Substance ID: DTXSID30435280
• Nikkaji Number: J651.726I
• Mol file: 81358-55-6.mol

Synonyms:5-(Phenylthio)pentan-2-one;81358-55-6;2-Pentanone, 5-(phenylthio)-;5-(phenylthio)-2-pentanone;DTXSID30435280;5-(PHENYLSULFANYL)PENTAN-2-ONE;CS-0276018;EN300-394542

Chemical Property of 5-(Phenylthio)pentan-2-one

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 194.07653624
• Heavy Atom Count: 13
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCSC1=CC=CC=C1

Technology Process of 5-(Phenylthio)pentan-2-one

There total 12 articles about 5-(Phenylthio)pentan-2-one 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: 100.0%

5-phenylthiopentan-2-one ethylene acetal (97600-68-5) → 5-(phenylsulfenyl)-2-pentanone (81358-55-6)

Guidance literature:

With sulfuric acid; In water; acetone; for 1h; Heating;

Reference yield: 93.0%

5-chloro-2-pentanone (5891-21-4) + thiophenol (108-98-5) → 5-(phenylsulfenyl)-2-pentanone (81358-55-6)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 30h;

DOI:10.1016/S0040-4020(98)01141-7

Reference yield: 92.0%

1,3-dioxoisoindolin-2-yl 5-oxohexanoate + diphenyldisulfane (882-33-7) → 5-(phenylsulfenyl)-2-pentanone (81358-55-6)

Guidance literature:

With tris(bipyridine)ruthenium(II) dichloride hexahydrate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 20 ℃; for 20h; Schlenk technique; Inert atmosphere; Irradiation;

DOI:10.1039/d0cc00451k

upstream raw materials:

5-chloro-2-pentanone

sodium thiophenolate

bromo-5-pentanone-2

copper(I) thiophenolate

Downstream raw materials:

1,5-bis(phenylthio)2-methylpent-1-ene

3-methyl-6-(phenylthio)hex-1-en-3-ol

3-methyl-3-(3-phenylthiopropyl)oxepin-2(3H)-one

(S)-5-Phenylsulfanyl-pentan-2-ol