1-Azathianthrene

Base Information

• Chemical Name: 1-Azathianthrene
• CAS No.: 85344-73-6
• Molecular Formula: C₁₁H₇NS₂
• Molecular Weight: 217.315
• DSSTox Substance ID: DTXSID30455069
• Nikkaji Number: J628.768I
• Mol file: 85344-73-6.mol

Synonyms:1-Azathianthrene;85344-73-6;[1,4]Benzodithiino[2,3-b]pyridine;AWGULXMVSDCMAO-UHFFFAOYSA-;DTXSID30455069;[1,4]benzodithiino[3,2-b]pyridine;FT-0748194;InChI=1/C11H7NS2/c1-2-5-9-8(4-1)13-10-6-3-7-12-11(10)14-9/h1-7H

Chemical Property of 1-Azathianthrene

Chemical Property:

• PSA: 63.49000
• LogP: 3.69740
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 217.00199157
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)SC3=C(S2)N=CC=C3

Technology Process of 1-Azathianthrene

There total 2 articles about 1-Azathianthrene 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: 85.0%

2,3-dichloro-pyridine (2402-77-9) + Benzene-1,2-dithiol (17534-15-5) → 1-Azathianthrene (85344-73-6,158696-62-9)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl-formamide; 1.) 100 deg C, 1.5 h, 2.) reflux, 5 h;

DOI:10.1021/jo00100a022

Reference yield:

3-mercaptopyridin-2(1H)-thione (69212-29-9) + 2-Chloronitrobenzene (88-73-3) → 1-Azathianthrene (85344-73-6,158696-62-9)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1) DMF, overnight, 2) DMF, r.t., 1 h, then reflux, 6 h;

upstream raw materials:

3-mercaptopyridin-2(1H)-thione

2-Chloronitrobenzene

2,3-dichloro-pyridine

Benzene-1,2-dithiol