2,5-Dimethyl-1,4-dithiane-2,5-diol

Base Information

• Chemical Name: 2,5-Dimethyl-1,4-dithiane-2,5-diol
• CAS No.: 55704-78-4
• Molecular Formula: C₆H₁₂O₂S₂
• Molecular Weight: 180.292
• Hs Code.: 2934999090
• European Community (EC) Number: 259-770-3
• NSC Number: 176174
• UNII: N99176196Z
• DSSTox Substance ID: DTXSID3047683
• Nikkaji Number: J285.273J
• Wikidata: Q27284732
• Metabolomics Workbench ID: 46101
• ChEMBL ID: CHEMBL3181874
• Mol file: 55704-78-4.mol

Synonyms:2,5-Dimethyl-1,4-dithiane-2,5-diol;55704-78-4;Dimeric mercapto propanone;2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane;1,4-Dithiane-2,5-diol, 2,5-dimethyl-;2-Mercaptopropanone;2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane;dimericmercaptopropanone;FEMA No. 3450;meaty dithiane;2,5-Dimethyl-2,5-dihydroxy-p-dithiane;2,5-DIMETHYL-[1,4]DITHIANE-2,5-DIOL;2,5-Dimethyl-p-dithiane-2,5-diol;1-Mercaptopropanone Dimer;EINECS 259-770-3;NSC 176174;DTXSID3047683;UNII-N99176196Z;NSC-176174;N99176196Z;2,5-DIMETHYL-(1,4)DITHIANE-2,5-DIOL;1-Mercaptopropanone (dimer);NSC176174;dimeric mercaptopropanone;SCHEMBL140216;1,5-diol, 2,5-dimethyl-;CHEMBL3181874;DTXCID1027683;CC1(O)CSC(C)(O)CS1;FEMA 3450;CHEBI:178973;BCP11208;Tox21_302432;MFCD00010121;AKOS015950999;CS-W017185;LS-2681;2,5-Dimethyl-1,4-dithian-2,5-diol;2,5-Dimethyl-2,5-dioxy-1,4-dithian;NCGC00255320-01;AS-30449;CAS-55704-78-4;2,5-Dimethyl-2, 5-dihydroxy-1,4-dithiane;D3785;FT-0610432;EN300-190742;P-DITHIANE-,2,5-DIOL, 2,5-DIMETHYL-;Q-100642;2,5-Dimethyl-2,5-dihydroxy-1,4-dithian (I. Form);Q27284732;2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane, 95%, FG;2,5-dimethyl-2,5-dihydroxy-1,4-dithiane;2,5-dimeth;(+/-)-2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE;2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DISULFOCYCLOHEXANE;2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE [FHFI];2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE, (+/-)-

Chemical Property of 2,5-Dimethyl-1,4-dithiane-2,5-diol

Chemical Property:

• Appearance/Colour: white to light yellow powder
• Vapor Pressure: 1.6E-05mmHg at 25°C
• Melting Point: 64 °C
• Refractive Index: 1.609
• Boiling Point: 326.8 °C at 760 mmHg
• PKA: 12.12±0.40(Predicted)
• Flash Point: 159.1 °C
• PSA: 91.06000
• Density: 1.323 g/cm³
• LogP: 0.88340
• Storage Temp.: Refrigerator (+4°C)
• Solubility.: soluble in Methanol
• Water Solubility.: slightly soluble
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.02787197
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F;Xi,Xi,F
• Statements: 11-36/37/38
• Safety Statements: 16-26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CSC(CS1)(C)O)O
• Uses: 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane is a useful reactant for the preparation of tetrahydrothiopyranols via a [3+3]-annulation of cyclopropane diesters.

Technology Process of 2,5-Dimethyl-1,4-dithiane-2,5-diol

There total 2 articles about 2,5-Dimethyl-1,4-dithiane-2,5-diol 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: 85.0%

chloroacetone (78-95-5) → 2,5-dihydroxy-2,5-dimethyl-1,4-dithiane (55704-78-4,146511-93-5)

Guidance literature:

With hydrogenchloride; sodium sulfide; at 0 ℃;

DOI:10.1002/(SICI)1096-9063(199612)48:4<351::AID-PS485>3.0.CO;2-T

Reference yield:

chloroacetone (78-95-5) → 2,5-dihydroxy-2,5-dimethyl-1,4-dithiane (55704-78-4,146511-93-5)

Guidance literature:

In water;

DOI:10.1021/ja00300a016

Reference yield: 88.0%

2,5-dihydroxy-2,5-dimethyl-1,4-dithiane (55704-78-4,146511-93-5) + (1-ethoxycarbonylcyclopropyl)triphenylphosphonium tetrafluoroborate → C27H29O3PS

Guidance literature:

With potassium hydroxide; benzyltrimethylammonium chloride; In dichloromethane; water; at 20 ℃;

DOI:10.1016/S0040-4039(00)98233-9

upstream raw materials:

chloroacetone

Downstream raw materials:

2-Amino-4-methyl-3-(o-nitrobenzoyl)-thiophen

(2-amino-4-methylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone

2-amino-4-methylthiophene-3-carboxylic acid methyl ester

2-amino-4-methylthiophene-3-carbonitrile

Refernces

• 1、 Brown, Michael D.,Gillon, David W.,Meakins, G. Denis,Whitham, Gordon H.. "A NEW GENERAL SYNTHESIS OF 2-(N-MONO- AND N-DI-SUBSTITUTED AMINO)THIAZOLES". . p. 1623 - 1626. Retrieved 2007/10/02.