S-Phenyl thioisobutyrate

Base Information

• Chemical Name: S-Phenyl thioisobutyrate
• CAS No.: 58443-71-3
• Molecular Formula: C10H12OS
• Molecular Weight: 180.271
• European Community (EC) Number: 633-450-7
• DSSTox Substance ID: DTXSID90455363
• Nikkaji Number: J936.001H
• Wikidata: Q82277323
• Mol file: 58443-71-3.mol

Synonyms:S-Phenyl thioisobutyrate;58443-71-3;S-PHENYL THIOISOBUTYRATE);S-Phenyl Isobutanethioate;SCHEMBL10380877;DTXSID90455363;QBSNMPRRAPQQJL-UHFFFAOYSA-N;2-Methylpropanethioic acid S-phenyl ester;2-METHYL-1-(PHENYLSULFANYL)PROPAN-1-ONE

Chemical Property of S-Phenyl thioisobutyrate

Chemical Property:

• Vapor Pressure: 0.012mmHg at 25°C
• Refractive Index: 1.55
• Boiling Point: 260.73°C at 760 mmHg
• Flash Point: 104.591°C
• PSA: 42.37000
• Density: 1.056 g/mL at 25 °C(lit.)
• LogP: 2.96130
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 180.06088618
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)SC1=CC=CC=C1

Technology Process of S-Phenyl thioisobutyrate

There total 13 articles about S-Phenyl thioisobutyrate 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%

thiophenol (108-98-5) + isobutyryl chloride (79-30-1) → S-phenyl 2-methylpropanethioate (58443-71-3)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c03232

Reference yield: 94.0%

trimethylsilyl isobutyrate (16883-61-7) + phenylthiotrimethylsilane (4551-15-9) → S-phenyl 2-methylpropanethioate (58443-71-3)

Guidance literature:

With 4-(trifluoromethyl)benzoic anhydride; silver trifluoromethanesulfonate; titanium tetrachloride; In dichloromethane; for 6h; Ambient temperature;

DOI:10.1246/cl.1992.1747

Reference yield: 92.0%

copper(I) thiophenolate (1192-40-1) + isobutyryl chloride (79-30-1) → S-phenyl 2-methylpropanethioate (58443-71-3)

Guidance literature:

In diethyl ether; at 20 ℃; for 2h;

DOI:10.1016/S0040-4039(00)92877-6

upstream raw materials:

thiophenol

isobutyryl chloride

trimethylsilyl isobutyrate

phenylthiotrimethylsilane

Downstream raw materials:

isobutyryl-coenzyme A

4-(2-phenylethyl)-3,3,4-trimethyloxetan-2-one

2-methyl-3-decanone

phenyl isopropyl ketone