5-(Hexylthio)-1,3,4-thiadiazole-2-thiol

Base Information

• Chemical Name: 5-(Hexylthio)-1,3,4-thiadiazole-2-thiol
• CAS No.: 4858-28-0
• Molecular Formula: C₈H₁₄N₂S₃
• Molecular Weight: 234.411
• Hs Code.: 2934999090
• NSC Number: 12590
• DSSTox Substance ID: DTXSID90964086
• Mol file: 4858-28-0.mol

Synonyms:4858-28-0;5-(hexylthio)-1,3,4-thiadiazole-2-thiol;5-hexylsulfanyl-3H-1,3,4-thiadiazole-2-thione;2-N-HEXYLTHIO-1,3,4-THIADIAZOLE-5-THIOL;5-(hexylsulfanyl)-1,3,4-thiadiazole-2-thiol;5-n-hexylthio-1,3,4-thiadiazole-2-thiol;2-(Hexylthio)-1,3,4-thiadiazole-5-thiol;NSC12590;5-hexylthio-1,3,4-thiadiazole-2-thiol;Maybridge1_004334;SCHEMBL10012862;HMS553M24;DTXSID90964086;CCG-45175;MFCD00186165;NSC-12590;AKOS025117162;CS-0452870;FT-0620450;SR-01000634959-1

Chemical Property of 5-(Hexylthio)-1,3,4-thiadiazole-2-thiol

Chemical Property:

• Appearance/Colour: solid
• Vapor Pressure: 0.000331mmHg at 25°C
• Melting Point: 56-58 °C
• Refractive Index: 1.655
• Boiling Point: 319.8 °C at 760 mmHg
• Flash Point: 147.2 °C
• PSA: 118.12000
• Density: 1.3 g/cm³
• LogP: 3.49920
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 234.03191198
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

2-(Hexylthio)-1,3,4-thiadiazole-5-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCSC1=NNC(=S)S1
• Uses: thiadiazole pharmaceutical intermediate

Technology Process of 5-(Hexylthio)-1,3,4-thiadiazole-2-thiol

There total 3 articles about 5-(Hexylthio)-1,3,4-thiadiazole-2-thiol 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:

1-bromo-hexane (111-25-1) + 2,5-Dimercapto-1,3,4-thiadiazole (1072-71-5,132120-63-9) → 2-(n-hexyl)thio-5-thiol-1,3,4-thiadiazole (4858-28-0)

Guidance literature:

2,5-Dimercapto-1,3,4-thiadiazole; With potassium hydroxide; In ethanol; at 75 ℃; for 2h; Inert atmosphere;

1-bromo-hexane; In ethanol; at 77 ℃; for 6h; Inert atmosphere;

Reference yield:

→ 5-hexylmercapto-3H-[1,3,4]thiadiazole-2-thione (4858-28-0)

Guidance literature:

/BRN= 136626/;

Reference yield:

→ 2-(n-hexyl)thio-5-thiol-1,3,4-thiadiazole (4858-28-0)

Guidance literature:

2,5-Dimercapto-1,3,4-thiadiazol, 1-Hexylhalogenid,reflux in EtOH;

upstream raw materials:

1-bromo-hexane

2,5-Dimercapto-1,3,4-thiadiazole

Refernces