ethyl 2-isothiocyanato-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate , CAS No.257610-91-6

CAS: 257610-91-6 Cat. No.: E1038125 Peso molecular: 281.4 PubChem CID: 3257032

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=C(SC2=C1CCCCC2)N=C=S
• IUPAC Name: ethyl 2-isothiocyanato-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• InChIKey: NZNGZPCQJQVDMS-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2S2/c1-2-16-13(15)11-9-6-4-3-5-7-10(9)18-12(11)14-8-17/h2-7H2,1H3
• Isómeros SMILES: CCOC(=O)C1=C(SC2=C1CCCCC2)N=C=S
• PubChem CID: 3257032
• Peso molecular: 281.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Cycloheptathiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Cycloheptathiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloheptathiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives Heteroaromatic compounds Isothiocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cycloheptathiophene - Thiophene carboxylic acid or derivatives - Thiophene - Heteroaromatic compound - Isothiocyanate - Carboxylic acid ester - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cycloheptathiophenes. These are polycyclic compounds containing a thiophene ring fused to a 7 member carbocyclic moiety. Thiophene is 5-membered ring consisting of four 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

Propiedades químicas y físicas

• Peso molecular: 281.400 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 281.054 Da
• Monoisotopic Mass: 281.054 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 355.000
• 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