1,3-Oxathiolan-2-one - ≥95% , CAS No.3326-89-4

CAS: 3326-89-4 Cat. No.: O1063162 Molecular Weight: 104.13 EC Number: 876-251-2 PubChem CID: 72822

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CSC(=O)O1
• IUPAC Name: 1,3-oxathiolan-2-one
• InChIKey: DAJDXKBYZZGECL-UHFFFAOYSA-N
• INCHI: 1S/C3H4O2S/c4-3-5-1-2-6-3/h1-2H2
• Isomeric SMILES: C1CSC(=O)O1
• PubChem CID: 72822
• Molecular Weight: 104.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxathiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxathiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxathiolanes
• Alternative Parents: Monothioacetals Organic thiocarbonic acid derivatives Organic carbonic acids and derivatives Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxathiolane - Monothioacetal - Thiocarbonic acid derivative - Carbonic acid derivative - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxathiolanes. These are compounds containing an oxathiolane moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, a sulfur atom, and three carbon atoms. Isomers of oxaphospholane include meta-oxathiolane, and ortho-oxathiolane.
• 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: 104.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 103.993 Da
• Monoisotopic Mass: 103.993 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 71.200
• 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