Carbamothioic acid, S-hexyl ester

Base Information

• Chemical Name: Carbamothioic acid, S-hexyl ester
• CAS No.: 51861-60-0
• Molecular Formula: C7H15NOS
• Molecular Weight: 161.26500
• DSSTox Substance ID: DTXSID30473445
• Nikkaji Number: J1.898.422I
• Wikidata: Q82302842
• Mol file: 51861-60-0.mol

Synonyms:Carbamothioic acid, S-hexyl ester;51861-60-0;SCHEMBL6691884;DTXSID30473445

Chemical Property of Carbamothioic acid, S-hexyl ester

Chemical Property:

• Melting Point: 105 °C
• Boiling Point: 258.4±23.0 °C(Predicted)
• PSA: 69.38000
• Density: 1.015±0.06 g/cm3(Predicted)
• LogP: 2.89240
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 161.08743528
• Heavy Atom Count: 10
• Complexity: 95.6

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCSC(=O)N

Technology Process of Carbamothioic acid, S-hexyl ester

There total 3 articles about Carbamothioic acid, S-hexyl 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: 100.0%

trichlorothioacetic acid S-hexyl ester (36061-27-5) → thiocarbamic acid S-hexyl ester (51861-60-0)

Guidance literature:

With ammonium hydroxide; In methanol; water; at 20 ℃; for 24h;

DOI:10.1021/jo026813i

Reference yield:

Hexanethiol (111-31-9) → thiocarbamic acid S-hexyl ester (51861-60-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / 2 h

2: 100 percent / ammonium hydroxide / methanol; H₂O / 24 h / 20 °C

With ammonium hydroxide; In methanol; water;

DOI:10.1021/jo026813i

Reference yield:

1-hexylthiocyanate (6803-40-3) → thiocarbamic acid S-hexyl ester (51861-60-0)

Guidance literature:

With sulfuric acid;

DOI:10.1007/BF00899195

upstream raw materials:

1-hexylthiocyanate

trichlorothioacetic acid S-hexyl ester

Hexanethiol

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