5,5-dimethyl-1,3,2-dioxathiane 2-oxide - ≥98% , CAS No.1003-85-6

CAS: 1003-85-6 Cat. No.: D301920 Molecular Weight: 150.196

GRADE & PURITY ≥98%

Synonyms

2-oxo-5,5-dimethyl-1,3,2-dioxathiane | 5,6-Dihydro-5,5-dimethyl-4H-1,3,2-dioxathiin 2-oxide | 5,5-dimethyl-1,3,2-dioxathiane 2-oxide | BS-52428 | MBWNQWVADQDHDU-UHFFFAOYSA-N | SCHEMBL2158878 | 5,5-Dimethyl-1,3,2lambda4-dioxathian-2-one | 5,5-Dimethyl-[1,3

Storage

Room temperature

Specifications

Synonyms

2-oxo-5, 5-dimethyl-1, 3, 2-dioxathiane | 5, 6-Dihydro-5, 5-dimethyl-4H-1, 3, 2-dioxathiin 2-oxide | 5, 5-dimethyl-1, 3, 2-dioxathiane 2-oxide | BS-52428 | MBWNQWVADQDHDU-UHFFFAOYSA-N | SCHEMBL2158878 | 5, 5-Dimethyl-1, 3, 2lambda4-dioxathian-2-one | 5, 5-Dimethyl-[1, 3

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765671
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765671
• Canonical Smiles: CC1(COS(=O)OC1)C
• IUPAC Name: 5,5-dimethyl-1,3,2-dioxathiane 2-oxide
• InChIKey: MBWNQWVADQDHDU-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3S/c1-5(2)3-7-9(6)8-4-5/h3-4H2,1-2H3
• Isomeric SMILES: CC1(COS(=O)OC1)C
• UN Number: 1760
• Packing Group: III
• Molecular Weight: 150.196
• Reaxy-Rn: 1237699
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1237699&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxathiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxathiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dioxathiolanes
• Alternative Parents: Sulfite esters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dioxathiolane - Sulfite ester - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dioxathiolanes. These are organic heterocyclic compounds containing a dioxathiolane, with a structure consisting of a five-membered saturated ring with one sulfur atom, two oxygen atoms, and two carbon atoms.
• 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

• Molecular Weight: 150.200 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 150.035 Da
• Monoisotopic Mass: 150.035 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1