2H-Azepin-2-one, hexahydro-1-(phenylthio)-

Base Information

• Chemical Name: 2H-Azepin-2-one, hexahydro-1-(phenylthio)-
• CAS No.: 36452-23-0
• Molecular Formula: C12H15NOS
• Molecular Weight: 221.323
• Hs Code.: 2933790090
• European Community (EC) Number: 253-045-5
• DSSTox Substance ID: DTXSID4067981
• Nikkaji Number: J332.299H
• Wikidata: Q81994673
• ChEMBL ID: CHEMBL1480902
• Mol file: 36452-23-0.mol

Synonyms:N-(phenylthio)-epsilon-caprolactam

Chemical Property of 2H-Azepin-2-one, hexahydro-1-(phenylthio)-

Chemical Property:

• Vapor Pressure: 7.07E-05mmHg at 25°C
• Boiling Point: 343.4°Cat760mmHg
• Flash Point: 161.5°C
• PSA: 45.61000
• Density: 1.17g/cm³
• LogP: 3.03420
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.08743528
• Heavy Atom Count: 15
• Complexity: 214

Purity/Quality:

99% ^*data from raw suppliers

N-PHENYLTHIOEPSILON CAPROLACTAM 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)N(CC1)SC2=CC=CC=C2

Technology Process of 2H-Azepin-2-one, hexahydro-1-(phenylthio)-

There total 2 articles about 2H-Azepin-2-one, hexahydro-1-(phenylthio)- 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: 94.0%

caprolactam (105-60-2,9012-16-2) + thiophenol (108-98-5) → N-(phenylthio)-ε-caprolactam (36452-23-0)

Guidance literature:

With copper(l) iodide; 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine; oxygen; In toluene; at 100 ℃; for 12h; Green chemistry;

DOI:10.1002/ejoc.201500857

Reference yield:

→ N-(phenylthio)-ε-caprolactam (36452-23-0)

Guidance literature:

DOI:10.1055/s-1979-28633

Reference yield: 98.0%

N-(phenylthio)-ε-caprolactam (36452-23-0) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-phenylthiocyclohexanone (110452-14-7)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; at 25 ℃; for 0.5h;

DOI:10.1016/S0040-4039(97)00288-8

upstream raw materials:

caprolactam

thiophenol

Downstream raw materials:

(3S,5S)-5-(tert-Butyl-diphenyl-silanyloxymethyl)-3-phenylsulfanyl-dihydro-furan-2-one

(3R,5S)-5-(tert-Butyl-diphenyl-silanyloxymethyl)-3-phenylsulfanyl-dihydro-furan-2-one

2-(phenylthio)cyclopentanone

3,3-dimethyl-1-(phenylthio)butan-2-one