Ethyl 3-(methylthio)-2-propenoate, (2E)- - ≥95% , CAS No.136115-65-6

CAS: 136115-65-6 Cat. No.: E1225012 Formule: C₆H₁₀O₂S Poids moléculaire: 146.21

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCOC(=O)/C=C/SC
• IUPAC Name: ethyl (E)-3-methylsulfanylprop-2-enoate
• InChIKey: DNNJFSSUXIAKAI-SNAWJCMRSA-N
• INCHI: 1S/C6H10O2S/c1-3-8-6(7)4-5-9-2/h4-5H,3H2,1-2H3/b5-4+
• Poids moléculaire: 146.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Vinylogous thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Vinylogous thioesters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous thioesters
• Alternative Parents: Enoate esters Acrylic acids and derivatives Thioenol ethers Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous thioester - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Thioenolether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 146.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.04 Da
• Monoisotopic Mass: 146.04 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1