2,5-Dihydroxy-1,4-dithiane - ≥97% , CAS No.40018-26-6

CAS: 40018-26-6 Cat. No.: D103137 Molecular Weight: 152.24 Beilstein Registry Number: 104402 EC Number: 254-751-6

GRADE & PURITY ≥97%

Synonyms

1,4 dithiane-2,5 diol | Dithian | EINECS 254-751-6 | FT-0610379 | F0001-1126 | NSC106280 | NSC-106280 | 2,5-Dihydroxy-1,4-dithiane | Mercaptoacetaldehyde dimer | CHEBI:179581 | FEMA 3826 | R4F79F1JB0 | STL185668 | J-523875 | 4-dithiane-2,5-diol | AMY24076

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1,4-Dithiane-2,5-diol undergoes bifunctional squaramide catalyzed sulfa-Michael/aldol cascade reaction with chalcones to afford trisubstituted tetrahydrothiophenes.It participates in diastereoselective [3+3] cycloaddition with azomethine imines catalyzed by 1,4-diazabicyclo[2.2.2]octane.It is a mercaptoacetaldehyde dimer and an efficient synthon for incorporating a thiol group to in situ generated nitroalkenes.
1,4-Dithiane-2,5-diol was used in the synthesis of: · substituted tetrahydrothiophene derivatives; · 2-amino-3-(arylsulfonyl)thiophenes, potential antiviral and antitumor agents.

Specifications

Synonyms

1, 4 dithiane-2, 5 diol | Dithian | EINECS 254-751-6 | FT-0610379 | F0001-1126 | NSC106280 | NSC-106280 | 2, 5-Dihydroxy-1, 4-dithiane | Mercaptoacetaldehyde dimer | CHEBI:179581 | FEMA 3826 | R4F79F1JB0 | STL185668 | J-523875 | 4-dithiane-2, 5-diol | AMY24076

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(SCC(S1)O)O
• IUPAC Name: 1,4-dithiane-2,5-diol
• InChIKey: YUIOPHXTILULQC-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
• Isomeric SMILES: C1C(SCC(S1)O)O
• WGK Germany: 2
• UN Number: 3335
• Molecular Weight: 152.24
• Beilstein: 104402
• Reaxy-Rn: 104402
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=104402&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dithianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithianes
• Alternative Parents: Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-dithiane - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light & Moisture Sensitive；heat sensitive
• Melt Point(°C): 130°C
• Molecular Weight: 152.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 151.997 Da
• Monoisotopic Mass: 151.997 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 68.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1