3-Carbamothioylsulfanylpropanoic acid

Base Information

• Chemical Name: 3-Carbamothioylsulfanylpropanoic acid
• CAS No.: 4240-92-0
• Molecular Formula: C4H7NO2S2
• Molecular Weight: 165.237
• Hs Code.: 2930909090
• European Community (EC) Number: 654-690-9
• NSC Number: 60537,9906
• DSSTox Substance ID: DTXSID40362492
• ChEMBL ID: CHEMBL1741757
• Mol file: 4240-92-0.mol

Synonyms:4240-92-0;NSC9906;3-carbamothioylsulfanylpropanoic acid;3-(carbamothioylsulfanyl)propanoic acid;NSC-9906;3-[(aminocarbothioyl)sulfanyl]propanoic acid;NCIStruc1_000001;NCIStruc2_000291;Oprea1_838828;CHEMBL1741757;DTXSID40362492;NCI9906;3-(Carbamothioylthio)propanoic acid;NSC60537;CCG-37605;NCGC00013100;NSC-60537;AKOS006272320;3-(aminothiocarbonylthio)propanoic acid;3-((aminocarbothioyl)thio)propanoic acid;NCGC00013100-02;NCGC00096222-01;3-(THIOCARBAMYLTHIO)PROPIONIC ACID;NCI60_042218

Chemical Property of 3-Carbamothioylsulfanylpropanoic acid

Chemical Property:

• Vapor Pressure: 3.53E-06mmHg at 25°C
• Melting Point: 125-126 °C
• Boiling Point: 360.6°C at 760 mmHg
• PKA: 4.16±0.10(Predicted)
• Flash Point: 171.9°C
• PSA: 120.71000
• Density: 1.477g/cm³
• LogP: 1.13820
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 164.99182081
• Heavy Atom Count: 9
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

3-(THIOCARBAMYLTHIO)PROPIONIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CSC(=S)N)C(=O)O

Technology Process of 3-Carbamothioylsulfanylpropanoic acid

There total 4 articles about 3-Carbamothioylsulfanylpropanoic 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: 22.0%

2-thioxo-[1,3]thiazinan-4-one (1986-38-5) → S-Thiocarbamoyl-β-mercaptopropionic acid (4240-92-0)

Guidance literature:

With chloroacetic acid; for 2h; Heating;

Reference yield:

β-Propiolactone (57-57-8) + ammonium dithiocarbamate (513-74-6) → S-Thiocarbamoyl-β-mercaptopropionic acid (4240-92-0)

Guidance literature:

With water; at 20 ℃;

Reference yield:

sodium 3-chloroproanoate (16987-03-4) + sodium dithiocarbamate → S-Thiocarbamoyl-β-mercaptopropionic acid (4240-92-0)

Guidance literature:

In water;

DOI:10.1039/jr9620004072

upstream raw materials:

β-Propiolactone

ammonium dithiocarbamate

sodium 3-chloroproanoate

2-thioxo-[1,3]thiazinan-4-one

Downstream raw materials:

thiazoline-2,4-dione

(adamantan-1-yl)thiourea

Refernces