Thiane

Base Information

• Chemical Name: Thiane
• CAS No.: 1613-51-0
• Molecular Formula: C5H10S
• Molecular Weight: 102.2
• Hs Code.: 2934999090
• European Community (EC) Number: 216-561-1
• NSC Number: 9459
• UNII: P9BB3YF628
• DSSTox Substance ID: DTXSID60167108
• Nikkaji Number: J7.531K
• Wikipedia: Thiane
• Wikidata: Q413411
• Mol file: 1613-51-0.mol

Synonyms:Thiane;1613-51-0;Pentamethylene sulfide;Tetrahydrothiopyran;2H-Thiopyran, tetrahydro-;Thiacyclohexane;TETRAHYDRO-2H-THIOPYRAN;Penthiophane;pentamethylenesulfide;Tetrahydrothiapyran;1413-51-0;P9BB3YF628;NSC-9459;EINECS 216-561-1;thian;tetrahydro-thiopyran;Pentamethylene sulfane;UNII-P9BB3YF628;SCHEMBL13523;C5H10S;SCHEMBL4268008;DTXSID60167108;NSC9459;NSC 9459;MFCD00006662;AKOS015903942;BS-43905;FT-0633708;P0044;D78391;EN300-155089;A810254;Q413411

Chemical Property of Thiane

Chemical Property:

• Appearance/Colour: Colorless clear liquid
• Vapor Pressure: 7.24mmHg at 25°C
• Melting Point: 18.99°C
• Refractive Index: 1.5060
• Boiling Point: 141.7 °C at 760 mmHg
• Flash Point: 21.1 °C
• PSA: 25.30000
• Density: 0.964 g/cm³
• LogP: 1.90350
• Water Solubility.: Not miscible or difficult to mix in water.
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 102.05032149
• Heavy Atom Count: 6
• Complexity: 30.9

Purity/Quality:

97% ^*data from raw suppliers

Thiane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R10:Flammable.
• Hazard Codes: R10:Flammable.
• Statements: 10
• Safety Statements: 16-23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: C1CCSCC1
• Uses: It is a useful 5 c synthon for the synthesis of 3-cyclopentenones. It is a organic sulfide, that has shown to have antioxidant activity.

Technology Process of Thiane

There total 52 articles about Thiane 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: 84.0%

5-Mercapto-1-pentanol (1633-79-0) → sulfure de pentamethylene (1613-51-0)

Guidance literature:

With 2,2,2-triphenyl-4,5-(2',2''-biphenyleno)-1,3,2-dioxyphospholane; Ambient temperature;

Reference yield: 80.0%

1,5-dibromo-pentane (111-24-0) → sulfure de pentamethylene (1613-51-0)

Guidance literature:

With sodium sulfide; In dimethyl sulfoxide; at 150 ℃; for 0.333333h;

Reference yield: 71.0%

C17H22NO2S(1+)*BF4(1-) → pyrrolidine (123-75-1) + sulfure de pentamethylene (1613-51-0) + N1,N2-dimethylphthalamide (19532-98-0)

Guidance literature:

With methylamine; at 30 ℃; for 20h;

DOI:10.1016/S0040-4039(00)95037-8

upstream raw materials:

TETRAHYDROPYRANE

5,6-dihydro-2H-thiopyran

3,4-dihydro-2H-thiopyran

1,5-dibromo-pentane

Downstream raw materials:

1-(2-chloro-benzyl)-tetrahydro-thiopyranium; iodide

1,5-diphenoxypentane

2H-thiopiran-2-thione

6,7-dithia-dodecanedial-bis-(2,4-dinitro-phenylhydrazone)

Refernces

REACTION OF 3-HETERO-1,5-DIALDEHYDES WITH tert-BUTYL CYANOACETATE

10.1016/S0008-6215(00)90291-X

The study investigates the reaction of various 3-hetero-1,5-dialdehydes with tert-butyl cyanoacetate. The chemicals involved include thiodiglycolaldehyde and diglycolaldehyde, which react with tert-butyl cyanoacetate to yield derivatives of tetrahydrothiopyran and tetrahydropyran, respectively. Other dialdehydes with furan nuclei at the cy-position, such as a-(S)-(3-ethoxycarbonyl-2-methylfur-5-yl)diglycolaldehyde and a-(S)-(3-acetyl-2-methylfur-5-yl)diglycolaldehyde, produce D-xylo and L-arabino C-pyranosyl derivatives. Additionally, a-(S)-methoxy-a’-(R)-hydroxymethyldiglycolaldehyde leads to D-gluco and D-manno glycosides. The reactions are catalyzed by piperidine and carried out in aqueous 1,4-dioxane at room temperature. The products are isolated using column chromatography, and their structures are determined through elemental analysis and spectroscopic data. The study aims to synthesize 3-deoxy-C-glycosyl derivatives and 3-deoxyglycosides branched at C-3, with the relative proportions of products depending on the reaction time and molar ratios of the reactants.

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