1-Propanesulfinothioic acid, S-propyl ester

Base Information

• Chemical Name: 1-Propanesulfinothioic acid, S-propyl ester
• CAS No.: 1948-52-3
• Deprecated CAS: 85085-09-2
• Molecular Formula: C₆H₁₄OS₂
• Molecular Weight: 166.309
• European Community (EC) Number: 217-755-9
• NSC Number: 23131
• DSSTox Substance ID: DTXSID20875636
• Nikkaji Number: J199.768H
• Wikidata: Q27163023,Q105338973
• Metabolomics Workbench ID: 46520
• ChEMBL ID: CHEMBL1224166
• Mol file: 1948-52-3.mol

Synonyms:1948-52-3;1-Propanesulfinothioic acid, S-propyl ester;1-propylsulfinylsulfanylpropane;s-propyl propane-1-sulfinothioate;S-Propyl 1-propanesulfinothioate;S-Propyl propane-1-thiosulfinate;S-Propyl propane-1-thiosulphinate;S-propyl propanethiosulfinate;CHEMBL1224166;EINECS 217-755-9;NSC 23131;dipropyl thiosulfinate;nPropyl-SS(O)-nPropyl;propyl propylthiosulfinate;D0V7LZ;Propyl(propylthio) sulfoxide;SCHEMBL7033573;Allicin + 4H (not validated);CHEBI:91021;DTXSID20875636;NSC23131;BDBM50325647;NSC-23131;S-Propyl 1-propanesulfinothioate, 9CI;propane-1-thiosulfinic acid S-propyl ester;1-Propanesulfinothioic acid, S-1-propyl ester;1-[(PROPANE-1-SULFINYL)SULFANYL]PROPANE;Q27163023

Chemical Property of 1-Propanesulfinothioic acid, S-propyl ester

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Boiling Point: 264.9°C at 760 mmHg
• Flash Point: 114°C
• PSA: 61.58000
• Density: 1.1g/cm³
• LogP: 3.06900
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 166.04860741
• Heavy Atom Count: 9
• Complexity: 83.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCSS(=O)CCC

Technology Process of 1-Propanesulfinothioic acid, S-propyl ester

There total 6 articles about 1-Propanesulfinothioic acid, S-propyl ester 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: 77.0%

Dipropyl disulfide (629-19-6) → propyl propylthiosulfinate (1948-52-3,133692-44-1)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 0 ℃; for 0.25h;

DOI:10.1021/jo00143a004

Reference yield: 65.0%

PCSO (17795-25-4) → propyl propylthiosulfinate (1948-52-3,133692-44-1)

Guidance literature:

With water extract of garlic; In water; at 20 ℃; Enzymatic reaction;

DOI:10.1021/jf4003818

Reference yield:

(+/-)-S-propyl-L-cysteine sulfoxide (17795-24-3) → propyl propylthiosulfinate (1948-52-3,133692-44-1)

Guidance literature:

With Petiveria alliacea L_. alliinase; Petiveria alliacea lachrymatory factor synthase; pyridoxal 5'-phosphate; NAD; at 20 ℃; for 0.333333h; pH=8; aq. phosphate buffer;

DOI:10.1016/j.phytochem.2011.07.013

upstream raw materials:

Perbenzoic acid

chloroform

Dipropyl disulfide

(+/-)-S-propyl-L-cysteine sulfoxide

Downstream raw materials:

S-propylmercapto-L-cysteine

2-(2-aminophenyl)-2-propyl disulfide

N-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N-(4-benzoyloxy-1-methyl-2-propyldisulfanyl-but-1-en-t-yl)-formamide

propyl propylthiosulfonate

Refernces

• 1、 Silva, Filipa,Baker, Alastair,Stansall, James,Michalska, Weronika,Yusubov, Mehkman S.,Graz, Michael,Saunders, Robert,Evans, Gareth J. S.,Wirth, Thomas. "Selective Oxidation of Sulfides in Flow Chemistry". supporting information. p. 2134 - 2137. Retrieved 2018/05/31.
• 2、 Zhang, Guodong,Parkin, Kirk L.. "A tissue homogenate method to prepare gram-scale allium thiosulfinates and their disulfide conjugates with cysteine and glutathione". . p. 3030 - 3038. Retrieved 2013/08/25.