1,4-Dithiane-2,5-diol

Base Information

• Chemical Name: 1,4-Dithiane-2,5-diol
• CAS No.: 40018-26-6
• Molecular Formula: C4H8O2S2
• Molecular Weight: 152.238
• Hs Code.: 2934999090
• European Community (EC) Number: 254-751-6
• NSC Number: 106280
• UNII: R4F79F1JB0
• DSSTox Substance ID: DTXSID90865983
• Nikkaji Number: J68.173C
• Wikidata: Q27287782
• Metabolomics Workbench ID: 46151
• Mol file: 40018-26-6.mol

Synonyms:1,4-dithiane-2,5-diol

Chemical Property of 1,4-Dithiane-2,5-diol

Chemical Property:

• Appearance/Colour: white to light yellow crystalline powder
• Vapor Pressure: 1.15E-06mmHg at 25°C
• Melting Point: 130 °C (dec.)(lit.)
• Refractive Index: 1.689
• Boiling Point: 360.9 °C at 760 mmHg
• PKA: 12.04±0.40(Predicted)
• Flash Point: 175.5 °C
• PSA: 91.06000
• Density: 1.531 g/cm³
• LogP: 0.10320
• Storage Temp.: 2-8°C
• Solubility.: H2O: 0.39% at 20 °C
• Water Solubility.: 3.9 g/L (20 ºC)
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 151.99657184
• Heavy Atom Count: 8
• Complexity: 68.4

Purity/Quality:

99% ^*data from raw suppliers

1,4-Dithiane-2,5-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-41-43-52/53-36/37/38
• Safety Statements: 26-36/37/39-61-37/39-24-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C(SCC(S1)O)O
• Uses: 1,4-Dithiane-2,5-diol is a hydroxylated dithiane derivative with phytogrowth-inhibitory and antibacterial activities. 1,4-Dithiane-2,5-diol was used in the synthesis of:substituted tetrahydrothiophene derivatives2-amino-3-(arylsulfonyl)thiophenes, potential antiviral and antitumor agents

Technology Process of 1,4-Dithiane-2,5-diol

There total 5 articles about 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:

2,2-dimethyl-1,3oxathiolan-5-one (35350-46-0) → 1,4-dithiane-2,5-diol (40018-26-6) + 2-Mercaptomethyl-[1,3]oxathiolan-5-ol

Guidance literature:

With diisobutylaluminium hydride; In toluene; at -78 ℃; for 2h;

Reference yield:

2-chloroethanal (107-20-0) → 1,4-dithiane-2,5-diol (40018-26-6)

Guidance literature:

With sodium hydrogensulfide; water;

DOI:10.1007/BF00899857

Reference yield:

2,5-diethoxy-[1,4]dithiane (408533-52-8) → 1,4-dithiane-2,5-diol (40018-26-6)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

2-chloroethanal

2,5-diethoxy-[1,4]dithiane

2,2-diethoxy-ethanethiol

2,2-dimethyl-1,3oxathiolan-5-one

Downstream raw materials:

1-(2,5-dithia-7-aza-bicyclo[2.2.1]hept-7-yl)-3-propyl-thiourea

2-Amino-3-(2,6-dichlorbenzoyl)-thiophen

2-(2,6-Dichlorbenzoyl)-4-mercapto-crotonsaeurenitril

2,5-dihydrothiophene-1-carboxylic acid methyl ester

Refernces