2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid

Base Information

• Chemical Name: 2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid
• CAS No.: 36038-79-6
• Molecular Formula: C12H16O2S
• Molecular Weight: 224.324
• DSSTox Substance ID: DTXSID801235464

Synonyms:36038-79-6;SCHEMBL9171687;DTXSID801235464;AKOS018179330;2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid

Chemical Property of 2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 224.08710092
• Heavy Atom Count: 15
• Complexity: 208

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(CSCC1=CC=CC=C1)C(=O)O

Technology Process of 2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid

There total 1 articles about 2,2-Dimethyl-3-[(phenylmethyl)thio]propanoic acid 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: 80.4%

3-chloropivalic acid (13511-38-1) + phenylmethanethiol (100-53-8) → 3-(benzylthio)-2,2-dimethylpropanoic acid (36038-79-6)

Guidance literature:

With sodium ethanolate; In ethanol; for 1.33333h; Ambient temperature;

DOI:10.1248/cpb.41.1066

Reference yield: 98.0%

3-(benzylthio)-2,2-dimethylpropanoic acid (36038-79-6) → 3-benzylthio-2,2-dimethylpropanoic chloride (124775-81-1)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 2h; Ambient temperature;

DOI:10.1248/cpb.41.1066

Reference yield:

3-(benzylthio)-2,2-dimethylpropanoic acid (36038-79-6) → 3-(benzylthio)-2,2-dimethylpropanol-1,1-d2

Guidance literature:

With lithium aluminium deuteride; In tetrahydrofuran; for 16h; Heating;

DOI:10.1021/ja00296a019

upstream raw materials:

3-chloropivalic acid

phenylmethanethiol

Downstream raw materials:

3-benzylthio-2,2-dimethylpropanoic chloride

S-benzyl-N-(3-benzylthio-2,2-dimethylpropionyl)-D-cysteine

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