Cyclohexanecarbothioic Acid

Base Information

• Chemical Name: Cyclohexanecarbothioic Acid
• CAS No.: 79253-86-4
• Molecular Formula: C7H12OS
• Molecular Weight: 144.238
• DSSTox Substance ID: DTXSID90405762
• Wikidata: Q82210466
• Mol file: 79253-86-4.mol

Synonyms:79253-86-4;Cyclohexanecarbothioic O-acid;Cyclohexanecarbothioic Acid;cyclohexanethiocarboxylic acid;SCHEMBL529202;DTXSID90405762

Chemical Property of Cyclohexanecarbothioic Acid

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 144.06088618
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C(=O)S

Technology Process of Cyclohexanecarbothioic Acid

There total 2 articles about Cyclohexanecarbothioic Acid 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%

cyclohexanylcarbonyl chloride (2719-27-9) → cyclohexane thiocarboxylic acid (79253-86-4)

Guidance literature:

With N,N-dimethylthioformamide; hydrogen sulfide; In dichloromethane; at 25 ℃;

Reference yield: 71.0%

thioacetamide (62-55-5) + cyclohexanylcarbonyl chloride (2719-27-9) → cyclohexane thiocarboxylic acid (79253-86-4)

Guidance literature:

thioacetamide; cyclohexanylcarbonyl chloride; In benzene; at 30 ℃; for 3h;

With sodium hydroxide; In benzene; at 20 ℃; for 0.5h;

DOI:10.1080/10426500307837

Reference yield: 98.0%

cyclohexane thiocarboxylic acid (79253-86-4) + allyl alcohol (107-18-6) → S-allyl cyclohexanecarbothioate (1232828-80-6)

Guidance literature:

With [CpRu(η3-C3H5)QA]PF6; In dichloromethane; at 30 ℃; Inert atmosphere;

DOI:10.1039/c0cc00096e

upstream raw materials:

cyclohexanylcarbonyl chloride

thioacetamide

Downstream raw materials:

C₁₃H₁₆OSSe

phenylmercury cyclohexanethiocarboxylate

S-allyl cyclohexanecarbothioate

N-phenylcyclohexanamide

Refernces

• 1、 Kobayashi, Yoshio,Itabashi, Kunio. "A Facile Synthesis of Thioacids by Thiolysis of Acid Halide/Dimethylthioformamide Adducts". . p. 671 - 672. Retrieved 2007/10/02.