2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane - ≥95% , CAS No.55704-78-4

CAS: 55704-78-4 Cat. No.: D102758 Molecular Weight: 180.29 EC Number: 259-770-3

GRADE & PURITY ≥95%

Synonyms

DTXCID1027683 | CAS-55704-78-4 | AS-30449 | P-DITHIANE-,2,5-DIOL, 2,5-DIMETHYL- | 2,5-DIMETHYL-2,5-DIHYDROXY-1,4-DITHIANE, (+/-)- | 2,5-DIMETHYL-[1,4]DITHIANE-2,5-DIOL | 2,5-Dimethyl-2,5-dioxy-1,4-dithian | FT-0610432 | 2,5-Dimethyl-2,5-dihydroxy-p-dithia

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXCID1027683 | CAS-55704-78-4 | AS-30449 | P-DITHIANE-, 2, 5-DIOL, 2, 5-DIMETHYL- | 2, 5-DIMETHYL-2, 5-DIHYDROXY-1, 4-DITHIANE, (+/-)- | 2, 5-DIMETHYL-[1, 4]DITHIANE-2, 5-DIOL | 2, 5-Dimethyl-2, 5-dioxy-1, 4-dithian | FT-0610432 | 2, 5-Dimethyl-2, 5-dihydroxy-p-dithia

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183551
• Canonical Smiles: CC1(CSC(CS1)(C)O)O
• IUPAC Name: 2,5-dimethyl-1,4-dithiane-2,5-diol
• InChIKey: NHKIYYMFGJBOTK-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
• Isomeric SMILES: CC1(CSC(CS1)(C)O)O
• WGK Germany: 3
• Molecular Weight: 180.29
• Reaxy-Rn: 105805
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105805&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

• Solubility: Soluble in Methanol
• Sensitivity: light & Moisture sensitive
• Melt Point(°C): 124-127°C
• Molecular Weight: 180.300 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.028 Da
• Monoisotopic Mass: 180.028 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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