Methyl 2-isothiocyanato-4-(methylthio)butyrate

Base Information

• Chemical Name: Methyl 2-isothiocyanato-4-(methylthio)butyrate
• CAS No.: 21055-47-0
• Molecular Formula: C₇H₁₁NO₂S₂
• Molecular Weight: 205.302
• Hs Code.: 2930909090
• European Community (EC) Number: 671-293-6
• DSSTox Substance ID: DTXSID20943364
• Nikkaji Number: J2.451.997J
• Mol file: 21055-47-0.mol

Synonyms:21055-47-0;Methyl 2-isothiocyanato-4-(methylthio)butyrate;methyl 2-isothiocyanato-4-methylsulfanylbutanoate;Methyl 2-isothiocyanato-4-(methylsulfanyl)butanoate;methyl N-(thioxomethylidene)methioninate;methyl N-(thioxomethylene)methioninate;methyl 2-isothiocyanato-4-(methylthio)butanoate;DTXSID20943364;HNBACGFGPNFPAF-UHFFFAOYSA-N;BBL028084;STK711162;AKOS001416939;AKOS016890723;VS-08661;FT-0638080;EN300-13749;Methyl N-(sulfanylidenemethylidene)methioninate;Methyl 2-isothiocyanato-4-(methylsulfanyl)butanoate #

Chemical Property of Methyl 2-isothiocyanato-4-(methylthio)butyrate

Chemical Property:

• Vapor Pressure: 0.00047mmHg at 25°C
• Boiling Point: 314.3°Cat760mmHg
• Flash Point: 143.9°C
• PSA: 96.05000
• Density: 1.17g/cm³
• LogP: 1.38390
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 205.02312094
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

MethylL-2-Isothiocyanato-4-(methylthio)butyrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CCSC)N=C=S

Technology Process of Methyl 2-isothiocyanato-4-(methylthio)butyrate

There total 4 articles about Methyl 2-isothiocyanato-4-(methylthio)butyrate 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: 58.0%

2-ISOCYANO-4-(METHYLTHIO)BUTYRIC ACID METHYL ESTER → 2-isothiocyanato-4-methylsulfanyl butyric acid methyl ester (21055-47-0)

Guidance literature:

With sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; at 40 ℃; for 6h; Green chemistry;

DOI:10.1039/d0ra10436a

Reference yield:

C7H12NO2S3(1-)*K(1+) → 2-isothiocyanato-4-methylsulfanyl butyric acid methyl ester (21055-47-0)

Guidance literature:

With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02261e

Reference yield:

methionine methyl ester hydrochloride (16118-36-8) → 2-isothiocyanato-4-methylsulfanyl butyric acid methyl ester (21055-47-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / water / 20 °C / Green chemistry

2: sodium persulfate; potassium carbonate / water / 1 h / 20 °C / Green chemistry

With sodium persulfate; potassium carbonate; In water;

DOI:10.1039/c8gc02261e

upstream raw materials:

methionine methyl ester hydrochloride

Refernces

• 1、 Fu, Zhicheng,Yuan, Wenhao,Chen, Ning,Yang, Zhanhui,Xu, Jiaxi. "Na2S2O8-mediated efficient synthesis of isothiocyanates from primary amines in water". . p. 4484 - 4491. Retrieved 2018/10/17.