5-(Ethylthio)-1H-tetrazole

Base Information

• Chemical Name: 5-(Ethylthio)-1H-tetrazole
• CAS No.: 89797-68-2
• Molecular Formula: C3H6N4S
• Molecular Weight: 130.173
• Hs Code.: 29299000
• DSSTox Substance ID: DTXSID301008981
• Nikkaji Number: J852.958B
• Wikidata: Q72477479
• Mol file: 89797-68-2.mol

Synonyms:5-(Ethylthio)-1H-tetrazole;89797-68-2;5-Ethylthio-1H-tetrazole;5-Ethylthiotetrazole;5-ethylsulfanyl-2H-tetrazole;133122-98-2;5-(ethylsulfanyl)-1H-1,2,3,4-tetrazole;5-(Ethylmercapto)-1H-tetrazole;MFCD00068733;ETT Activator, 0.25 M;? 5-Ethylthiotetrazole;5-(ethylthio)-tetrazole;ETT Activator, 0.3M;SCHEMBL26680;5-(ethylthio)-2H-tetrazole;5-(Ethylthio)-1H--tetrazole;5-(Ethylthio)tetrazole solution;2H-Tetrazole, 5-(ethylthio)-;SCHEMBL19814025;5-(Ethylsulfanyl)-2H-tetrazole;GONFBOIJNUKKST-UHFFFAOYSA-N;DTXSID301008981;BCP22092;5-(Ethylthio)-1H-tetrazole, 95%;AKOS003597737;AC-8306;CS-W013435;PS-3437;5-ethylsulfanyl-2H-1,2,3,4-tetrazole;ETT Activator, 0.25 M in acetonitrile;ETT Activator, 0.50 M in acetonitrile;BP-21399;SY019207;5-(ethylsulfanyl)-2H-1,2,3,4-tetrazole;E0670;FT-0642140;FT-0643193;EN300-317034;F15279;A843321;J-670012;J-801011;Q-200541

Chemical Property of 5-(Ethylthio)-1H-tetrazole

Chemical Property:

• Appearance/Colour: White crystals
• Vapor Pressure: 0.00184mmHg at 25°C
• Melting Point: 72-80 °C(lit.)
• Refractive Index: 1.574
• Boiling Point: 292.3 °C at 760 mmHg
• PKA: 3.89±0.10(Predicted)
• Flash Point: 130.6 °C
• PSA: 79.76000
• Density: 1.37 g/cm³
• LogP: 0.31170
• Storage Temp.: Store at 0-5°C
• Solubility.: soluble, clear, colorless
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 130.03131738
• Heavy Atom Count: 8
• Complexity: 68.3

Purity/Quality:

≥ 99% ^*data from raw suppliers

5-(Ethylthio)-1H-tetrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, Xn, F
• Hazard Codes: Xi,Xn,F
• Statements: 36/37/38-44-36-20/21/22-11-5
• Safety Statements: 26-35-36/37-16-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=NNN=N1

Technology Process of 5-(Ethylthio)-1H-tetrazole

There total 2 articles about 5-(Ethylthio)-1H-tetrazole 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: 92.0%

ethyl isothiocyanate (542-90-5) → 5-(ethylthio)-1H-tetrazole (89797-68-2)

Guidance literature:

ethyl isothiocyanate; With sodium azide; In water; at 20 ℃; for 0.5h;

With hydrogen bromide; In water; pH=1-2;

Reference yield:

→ 5-(ethylthio)-1H-tetrazole (89797-68-2)

Guidance literature:

Ethylthiocyanat 1. NaN3 in sd.DMF 2. NH4Cl, 3 h;

Reference yield: 84.0%

2,4,6-trimethylbenzohydroximoyl chloride (2904-63-4) + 5-(ethylthio)-1H-tetrazole (89797-68-2) → (5-Ethylsulfanyl-tetrazol-1-yl)-(2,4,6-trimethyl-phenyl)-methanone oxime (114006-53-0)

Guidance literature:

With triethylamine; In 1,4-dioxane; for 72h; Ambient temperature;

upstream raw materials:

ethyl isothiocyanate

Downstream raw materials:

(5-Ethylsulfanyl-tetrazol-1-yl)-(2,4,6-trimethyl-phenyl)-methanone oxime

Refernces

• 1、 LeBlanc, Blaise W.,Jursic, Branko S.. "Preparation of 5-alkylthio and 5-arylthiotetrazoles from thiocyanates using phase transfer catalysis". . p. 3591 - 3599. Retrieved 2007/10/03.