Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Base Information

• Chemical Name: Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
• CAS No.: 64096-87-3
• Molecular Formula: C6H10O4S
• Molecular Weight: 178.209
• Hs Code.: 2934999090
• European Community (EC) Number: 815-471-5
• DSSTox Substance ID: DTXSID801215262
• Nikkaji Number: J2.501.666A
• Mol file: 64096-87-3.mol

Synonyms:64096-87-3;Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide;1,1-dioxothiane-4-carboxylic Acid;1,1-DIOXO-TETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID;69496-87-3;TETRAHYDRO-2H-THIOPYRAN-4-CARBOXYLIC ACID-1,1-DIOXIDE;MFCD03102802;TETRAHYDROTHIOPYRAN-4-CARBOXYLIC ACID 1,1-DIOXIDE;1,1-Dioxo-hexahydro-1l6-thiopyran-4-carboxylic acid;2H-Thiopyran-4-carboxylic acid, tetrahydro-, 1,1-dioxide;SCHEMBL1976234;AMY3239;DTXSID801215262;AKOS005083820;CS-W005642;PB30750;SB20278;1,1-dioxo-1-thiane-4-carboxylic acid;SY042043;FT-0689281;FT-0755137;1,1-dioxo-1lambda6-thiane-4-carboxylic acid;EN300-75807;tetrahydrothio-4-carboxylic acid-1,1-dioxide;1,1-DIOXO-1??-THIANE-4-CARBOXYLIC ACID;A856272;Tetrahydro-2H-thiopyran-4-carboxylicacid1,1-dioxide;F8880-6753;Z826527398;1,1-dioxo-hexahydro-1lambda*6*-thiopyran-4-carboxylic acid;1,1-dioxo-hexahydro-1lambda6-thiopyran-4-carboxylic acid

Chemical Property of Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

Chemical Property:

• Melting Point: 195-196℃ (acetone ligroine )
• Boiling Point: 456.6±38.0 °C(Predicted)
• PKA: 4.05±0.20(Predicted)
• PSA: 79.82000
• Density: 1.422±0.06 g/cm3(Predicted)
• LogP: 0.97660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.02997997
• Heavy Atom Count: 11
• Complexity: 234

Purity/Quality:

98%, ^*data from raw suppliers

Tetrahydro-2H-thiopyran-4-carboxylicAcid1,1-Dioxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)(=O)CCC1C(=O)O

Technology Process of Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide

There total 9 articles about Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide 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: 65.0%

3,3-dimethyl-2,4-dioxa-9-thiaspiro[5.5]undecane-1,5-dione-9,9-dioxide (64096-86-2) → 1,1-dioxo-hexahydro-1λ6-thiopyran-4-carboxylic acid (64096-87-3)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 8h; Inert atmosphere;

DOI:10.1021/op800108s

Reference yield:

1,1-dioxo-tetrahydro-1λ6-thiopyran-4,4-dicarboxylic acid (1028854-35-4) → 1,1-dioxo-hexahydro-1λ6-thiopyran-4-carboxylic acid (64096-87-3)

Guidance literature:

With poly-4-vinylpyridine; In N,N-dimethyl-formamide; at 95 ℃; for 0.166667h; Microwave irradiation;

Reference yield:

methyl tetrahydro-2H-thiopyran-4-carboxylate-1,1-dioxide (917807-18-2) → 1,1-dioxo-hexahydro-1λ6-thiopyran-4-carboxylic acid (64096-87-3)

Guidance literature:

methyl tetrahydro-2H-thiopyran-4-carboxylate-1,1-dioxide; With methanol; lithium hydroxide; water; at 20 ℃; for 18h;

With hydrogenchloride; water; for 1h;

upstream raw materials:

tetrahydro-2H-thiopyran-4-carboxylic acid

Divinyl sulfone

cycl-isopropylidene malonate

methyl tetrahydro-2H-thiopyran-4-carboxylate-1,1-dioxide

Downstream raw materials:

C₃₁H₄₂F₃N₃O₃S