4-Methyl-1,3,2-dioxathiolane 2-Oxide (mixture of isomers) - ≥98% , CAS No.1469-73-4

CAS: 1469-73-4 Cat. No.: M120340 Molecular Weight: 122.14 EC Number: 621-493-4

GRADE & PURITY ≥98%

Synonyms

PS | 1,2-Propanediol sulfite | AKOS006273771 | 4-Methyl-1,3,2-dioxathiolane2-oxide | NSC 44145 | Sulfurous acid,2-propanediol | 1,2-Dioxathiolane, 4-methyl-, 2-oxide | M2471 | SULFUROUS ACID, CYCLIC ESTER with 1,2-PROPANEDIOL | 1,2-Propylene glycol sulfit

Storage

Room temperature

Shipped In

Normal

Overview

It has been studied as a film-forming electrolyte additive for use in lithium ion battery electrolytes. It is also used as a solvent for making non-aqueous electrolytes for lithium ion and lithium sulfur batteries.

Specifications

Synonyms

PS | 1, 2-Propanediol sulfite | AKOS006273771 | 4-Methyl-1, 3, 2-dioxathiolane2-oxide | NSC 44145 | Sulfurous acid, 2-propanediol | 1, 2-Dioxathiolane, 4-methyl-, 2-oxide | M2471 | SULFUROUS ACID, CYCLIC ESTER with 1, 2-PROPANEDIOL | 1, 2-Propylene glycol sulfit

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182071
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182071
• Canonical Smiles: CC1COS(=O)O1
• IUPAC Name: 4-methyl-1,3,2-dioxathiolane 2-oxide
• InChIKey: SJHAYVFVKRXMKG-UHFFFAOYSA-N
• INCHI: 1S/C3H6O3S/c1-3-2-5-7(4)6-3/h3H,2H2,1H3
• Isomeric SMILES: CC1COS(=O)O1
• Molecular Weight: 122.14
• Reaxy-Rn: 1281172
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1281172&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic sulfites

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic sulfites
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfite esters
• Alternative Parents: Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfite ester - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfite esters. These are organic compounds containing an organic group attached to the sulfite oxoanion, with the formula R[SO3]2-.
• 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

Associated Targets(Human)

A498 (42825 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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RPMI-8226 (44974 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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NCI-H522 (44358 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.44
• Flash Point(°C): 81 °C
• Boil Point(°C): 40 °C/5 mmHg
• Molecular Weight: 122.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 122.004 Da
• Monoisotopic Mass: 122.004 Da
• Topological Polar Surface Area: 54.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 92.200
• 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