Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

Base Information

• Chemical Name: Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide
• CAS No.: 27148-03-4
• Molecular Formula: C7H5 N O2 S2
• Molecular Weight: 199.254
• Hs Code.: 2934991000
• DSSTox Substance ID: DTXSID90181615
• Nikkaji Number: J38.217E
• Mol file: 27148-03-4.mol

Synonyms:27148-03-4;Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide;1,1-Dioxo-1,2-benzothiazole-3-thione;1,2-Benzisothiazole-3(2H)-thione 1,1-dioxide;1,2-Benzisothiazoline-3-thione, 1,1-dioxide;1,2-benzisothiazol-3-(2H)-thione-1,1-dioxide;3-sulfanyl-1,2-benzothiazole-1,1-dione;1,2-Benzisothiazole-3(2H)-thione, 1,1-dioxide;SCHEMBL4883407;DTXSID90181615;C7-H5-N-O2-S2;CBA14803;MFCD18451364;3-Mercaptobenzisothiazole S,S-dioxide;AKOS009181194;DS-16016;1,2-benzisothiazole-3-thiol 1,1-dioxide;CS-0149694;Benzo[d]isothiazole-3(2H)-thione1,1-dioxide;EN300-31710;1,1-dioxo-1,2-benzoisothiazol-3(2H)-thione;1,2-benzisothiazol-3(2h)-thione 1,1-dioxide;C74405;3-sulfanyl-1lambda6,2-benzothiazole-1,1-dione;1,2-BENZISOTHIAZOLE-3(2H)-THIONE1,1-DIOXIDE;F1904-0004;34452-63-6

Chemical Property of Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

Chemical Property:

• Vapor Pressure: 6.05E-06mmHg at 25°C
• Melting Point: 192 °C
• Boiling Point: 379°Cat760mmHg
• PKA: 0.89±0.20(Predicted)
• Flash Point: 183°C
• PSA: 93.68000
• Density: 1.65g/cm³
• LogP: 1.58170
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 198.97617075
• Heavy Atom Count: 12
• Complexity: 304

Purity/Quality:

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

3-sulfanyl-1,2-benzothiazole-1,1-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=S)NS2(=O)=O

Technology Process of Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide

There total 2 articles about Benzo[d]isothiazole-3(2H)-thione 1,1-dioxide 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: 75.0%

saccharin (81-07-2) → thiosaccharine (27148-03-4)

Guidance literature:

With tetraphosphorus decasulfide; at 50 - 170 ℃;

Reference yield:

→ thiosaccharine (27148-03-4)

Guidance literature:

Saccharin, Sulfiddimer 1;

DOI:10.1002/bscb.19780870311

Reference yield: 91.0%

thiosaccharine (27148-03-4) + dichloro(bis(diphenylphosphino)methane)platinum(II) (52595-94-5) → C39H30N2O4P2PtS4*0.5CHCl3

Guidance literature:

With triethylamine; In chloroform; for 1h; Reflux;

DOI:10.1016/j.ica.2012.12.022

upstream raw materials:

saccharin

Downstream raw materials:

3-(methylthio)-1,2-benzisothiazole 1,1-dioxide

2,3-dihydro-1,2-benzisothiazole 1,1-dioxide

2-sulfamoyl-benzoic acid

saccharin

Refernces

• 1、 Baran, Enrique J.,Piro, Oscar E.,Zinczuk, Juan. "A new supramolecular assembly obtained by reaction between thiosaccharin and hexamethylenediamine". . p. 1530 - 1534. Retrieved 2007.
• 2、 Piro, Oscar E.,Zinczuk, Juan,Baran, Enrique J.. "A new supramolecular assembly obtained by reaction between thiosaccharin and pyridine". experimental part. p. 877 - 879. Retrieved 2009/03/11.