Mls002639316 - ≥95% , CAS No.57332-78-2

CAS: 57332-78-2 Cat. No.: M1347942 PubChem CID: 3824588

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)C1=C(NC(=S)N1)C

IUPAC Name

ethyl 5-methyl-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate

InChIKey

XOBQIIBCIWMREU-UHFFFAOYSA-N

INCHI

1S/C7H10N2O2S/c1-3-11-6(10)5-4(2)8-7(12)9-5/h3H2,1-2H3,(H2,8,9,12)

Isomères SMILES

CCOC(=O)C1=C(NC(=S)N1)C

CAS alternatif

57332-78-2

PubChem CID

3824588

Numéro NSC

30237

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: Imidazolethiones Vinylogous amides Heteroaromatic compounds Thioureas Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Imidazole-2-thione - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Thiourea - Carboxylic acid derivative - Azacycle - Organic oxide - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• 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: 186.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.046 Da
• Monoisotopic Mass: 186.046 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 260.000
• 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