Tetrahydrothiophene-3-ol 1,1-dioxide

Base Information

• Chemical Name: Tetrahydrothiophene-3-ol 1,1-dioxide
• CAS No.: 13031-76-0
• Molecular Formula: C4H8O3S
• Molecular Weight: 136.172
• Hs Code.: 2934999090
• European Community (EC) Number: 621-446-8
• NSC Number: 147314
• DSSTox Substance ID: DTXSID701315944
• Nikkaji Number: J2.383.243G
• ChEMBL ID: CHEMBL3544507
• Mol file: 13031-76-0.mol

Synonyms:13031-76-0;3-Hydroxysulfolane;1,1-dioxothiolan-3-ol;Tetrahydrothiophene-3-ol 1,1-dioxide;Sulfolan-3-ol;3-hydroxytetrahydrothiophene 1,1-dioxide;3-HYDROXYTETRAHYDRO-1H-1LAMBDA6-THIOPHENE-1,1-DIONE;3-Oxysulfolan;Sulfonan-3-ol;Thiophene-3-ol, tetrahydro-, 1,1-dioxide;MFCD00154867;NSC 147314;BRN 0002351;3-Hydroxytetrahydro-1H-1lambda~6~-thiophene-1,1-dione;AI3-34690;3-Hydroxytetrahydrothiophene1,1-dioxide;5-17-03-00066 (Beilstein Handbook Reference);3-Hydroxysulpholane;NSC147314;3-Hydroxythiolane 1,1-dioxide;SCHEMBL1195382;CHEMBL3544507;DTXSID701315944;BBL028289;STK776259;Tetrahydrothiophen-3-ol 1,1-dioxide;tetrahydrothiophene-3-ol-1,1-dioxide;AKOS000269555;AKOS016039473;CS-W017755;NSC-147314;3-hydroxy-1lambda6-thiolane-1,1-dione;Tetrahydro-3-thiophenol 1,1-dioxide #;AS-47620;SY122163;LS-153152;3-HYDROXY-1??-THIOLANE-1,1-DIONE;FT-0600569;EN300-59616;F14685;A806066;Z57161902;F1294-0029

Chemical Property of Tetrahydrothiophene-3-ol 1,1-dioxide

Chemical Property:

• Vapor Pressure: 2.09E-07mmHg at 25°C
• Melting Point: 35 °C
• Refractive Index: 1.537
• Boiling Point: 382 °C at 760 mmHg
• PKA: 13.01±0.20(Predicted)
• Flash Point: 184.8 °C
• PSA: 62.75000
• Density: 1.475g/cm³
• LogP: 0.24660
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO, Methanol
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 136.01941529
• Heavy Atom Count: 8
• Complexity: 164

Purity/Quality:

97% ^*data from raw suppliers

Sulfolan-3-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)(=O)CC1O
• Uses: A sulfolane derivative with antiinflammatory activity. A metabolite of Busulfan (B689900) and 1,4-Dibromobutane.

Technology Process of Tetrahydrothiophene-3-ol 1,1-dioxide

There total 9 articles about Tetrahydrothiophene-3-ol 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: 100.0%

3-Sulfolene (77-79-2) → 3-hydroxytetrahydrothiophene-1,1-dioxide (13031-76-0)

Guidance literature:

With potassium hydroxide; In water; at 20 ℃; for 16h; Inert atmosphere;

DOI:10.1124/jpet.120.000266

Reference yield: 85.0%

Carbonic acid 1,1-dioxo-tetrahydro-1λ6-thiophen-3-yl ester phenyl ester (76924-21-5) → 2,3-dihydrothiophene-1,1-dioxide (1192-16-1) + 3-hydroxytetrahydrothiophene-1,1-dioxide (13031-76-0)

Guidance literature:

With potassium hydroxide; In 1,4-dioxane; water; for 5h; Heating;

DOI:10.1007/BF00504106

Reference yield: 84.3%

1,1-dioxo-3-thiolanyl phenylcarbamate (76924-19-1) → 2,3-dihydrothiophene-1,1-dioxide (1192-16-1) + 3-hydroxytetrahydrothiophene-1,1-dioxide (13031-76-0)

Guidance literature:

With triethylamine; In 1,4-dioxane; water; for 5h; Heating;

DOI:10.1007/BF00504106

upstream raw materials:

3-Sulfolene

tetrahydrothiophene-3-ol

1,1-dioxo-3-thiolanyl phenylcarbamate

1,1-dioxidotetrahydrothiophen-3-yl methyl carbonate

Downstream raw materials:

1,1-dioxotetrahydro-1-thiophen-3-yl benzenesulfonate

3-oxotetrahydrothiophene dioxide

3-chloro-4-hydroxythiolane 1,1-dioxide

2,2-dichloro-3-oxothiolane 1,1-dioxide