Thiane-4-carbonyl chloride

Base Information

• Chemical Name: Thiane-4-carbonyl chloride
• CAS No.: 121654-84-0
• Molecular Formula: C6H9 Cl O S
• Molecular Weight: 164.65306
• DSSTox Substance ID: DTXSID50561515
• Nikkaji Number: J3.432.752A
• Wikidata: Q82445360
• Mol file: 121654-84-0.mol

Synonyms:thiane-4-carbonyl chloride;121654-84-0;tetrahydro-2h-thiopyran-4-carbonyl chloride;2H-Thiopyran-4-carbonyl chloride, tetrahydro- (9CI);tetrahydrothiopyran-4-carbonyl chloride;tetrahydro-thiopyran-4-carbonyl chloride;SCHEMBL4708811;DTXSID50561515;RJRIIGFPFQOTNF-UHFFFAOYSA-N;AKOS006282265;MS-22536;tetrahydro-2h-thiopyran-4-carbonylchloride;CS-0046009

Chemical Property of Thiane-4-carbonyl chloride

Chemical Property:

• Boiling Point: 233.4±33.0 °C(Predicted)
• PSA: 42.37000
• Density: 1.246±0.06 g/cm3(Predicted)
• LogP: 1.89500
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.0062638
• Heavy Atom Count: 9
• Complexity: 110

Purity/Quality:

97% ^*data from raw suppliers

Tetrahydrothiopyran-4-carbonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSCCC1C(=O)Cl

Technology Process of Thiane-4-carbonyl chloride

There total 3 articles about Thiane-4-carbonyl chloride 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: 93.0%

tetrahydro-2H-thiopyran-4-carboxylic acid (89489-53-2) → tetrahydro-2H-thiopyran-4-carbonyl chloride (121654-84-0)

Guidance literature:

With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20 ℃; for 4h;

Reference yield:

Tetrahydrothiopyran-4-one (1072-72-6) → tetrahydro-2H-thiopyran-4-carbonyl chloride (121654-84-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / t-BuOK / 2-methyl-propan-2-ol; 1,2-dimethoxy-ethane / 3 h / Ambient temperature

2: 97 percent / NaOH / ethanol; H₂O / 5 h / Heating

3: oxalyl chloride / CH₂Cl₂ / 0 deg c, 4 h, then rt., 1 h

With sodium hydroxide; oxalyl dichloride; potassium tert-butylate; In 1,2-dimethoxyethane; ethanol; dichloromethane; water; tert-butyl alcohol;

DOI:10.1002/hlca.19970800515

Reference yield:

tetrahydro-2H-thiopyrane-4-carbonitrile (195503-40-3) → tetrahydro-2H-thiopyran-4-carbonyl chloride (121654-84-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / NaOH / ethanol; H₂O / 5 h / Heating

2: oxalyl chloride / CH₂Cl₂ / 0 deg c, 4 h, then rt., 1 h

With sodium hydroxide; oxalyl dichloride; In ethanol; dichloromethane; water;

DOI:10.1002/hlca.19970800515

upstream raw materials:

tetrahydro-2H-thiopyran-4-carboxylic acid

Tetrahydrothiopyran-4-one

tetrahydro-2H-thiopyrane-4-carbonitrile

Downstream raw materials:

tetrahydro-thiopyran-4-carboxylic acid amide

N-methyl-N-phenyltetrahydro-2H-thiopyran-4-carboxamide

C₂₂H₂₄O₄S

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