3-Thiomorpholinone, 2,2-diethyl-

Base Information

• Chemical Name: 3-Thiomorpholinone, 2,2-diethyl-
• CAS No.: 69226-06-8
• Molecular Formula: C8H15NOS
• Molecular Weight: 173.279
• NSC Number: 17623
• DSSTox Substance ID: DTXSID90219265
• ChEMBL ID: CHEMBL1892261
• Mol file: 69226-06-8.mol

Synonyms:3-Thiomorpholinone, 2,2-diethyl-;69226-06-8;MLS002638564;2,2-diethylthiomorpholin-3-one;2,2-Diethyl-3-thiomorpholinone;BRN 0119577;NSC17623;3-Thiomorpholinone,2-diethyl-;CHEMBL1892261;DTXSID90219265;HMS3093L21;NSC 17623;NSC-17623;SMR001548037

Chemical Property of 3-Thiomorpholinone, 2,2-diethyl-

Chemical Property:

• Vapor Pressure: 0.000154mmHg at 25°C
• Boiling Point: 331.7°Cat760mmHg
• Flash Point: 154.4°C
• Density: 1.007g/cm³
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 173.08743528
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1(C(=O)NCCS1)CC

Technology Process of 3-Thiomorpholinone, 2,2-diethyl-

There total 7 articles about 3-Thiomorpholinone, 2,2-diethyl- 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:

2-ethyl-2-bromo-butyric acid (5456-23-5) → 2,2-diethyl-thiomorpholin-3-one (69226-06-8)

Guidance literature:

Multi-step reaction with 5 steps

1: (i) NaOEt, EtOH, (ii) /BRN= 3596974/

2: aq. NH₃

3: H₂SO₄

5: NaOEt / ethanol / 0.5 h

With ammonium hydroxide; sulfuric acid; sodium ethanolate; In ethanol;

DOI:10.1021/jm00338a012

Reference yield:

2-mercapto-2-ethylbutyric acid (52988-77-9) → 2,2-diethyl-thiomorpholin-3-one (69226-06-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH

2: acetic anhydride / Heating

With sodium hydroxide; In acetic anhydride;

DOI:10.1021/jo01077a023

Reference yield:

2-ethyl-2-(2-amino-ethylsulfanyl)-butyric acid ethyl ester (91426-73-2) → 2,2-diethyl-thiomorpholin-3-one (69226-06-8)

Guidance literature:

With sodium ethanolate; In ethanol; for 0.5h;

DOI:10.1021/jm00338a012

upstream raw materials:

2-ethyl-2-(2-amino-ethylsulfanyl)-butyric acid ethyl ester

ethyleneimine

2-ethyl-2-mercapto-butyric acid ethyl ester

2-(2-amino-ethylsulfanyl)-2-ethyl-butyric acid

Downstream raw materials:

2,2-diethyl-1,1-dioxo-1λ⁶-thiomorpholin-3-one