Ethyl 2-(thian-4-yl)acetate - ≥97% , CAS No.218624-29-4

CAS: 218624-29-4 Cat. No.: E1354411 Fórmula: C₉H₁₆O₂S Peso molecular: 188.29 PubChem CID: 11148165

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)CC1CCSCC1

IUPAC Name

ethyl 2-(thian-4-yl)acetate

InChIKey

WGKQUBVOAJZQCS-UHFFFAOYSA-N

INCHI

1S/C9H16O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h8H,2-7H2,1H3

SMILES isoméricas

CCOC(=O)CC1CCSCC1

PubChem CID

11148165

Peso molecular

188.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiane - Carboxylic acid ester - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms and one sulfur atom.
• 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

Propriedades químicas e físicas

• Peso molecular: 188.290 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 188.087 Da
• Monoisotopic Mass: 188.087 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 141.000
• 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