Ethanethioamide, 2-cyano-2-cyclohexylidene- - ≥97% , CAS No.129224-53-9

CAS: 129224-53-9 Cat. No.: E1350735 Formula: C₉H₁₂N₂S Peso molecolare: 180.27

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C1CCC(=C(C#N)C(=S)N)CC1
• IUPAC Name: 2-cyano-2-cyclohexylideneethanethioamide
• InChIKey: ZWPSRIGCBBYTDD-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2S/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H2,11,12)
• Peso molecolare: 180.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Thiocarboxylic acid amides Nitriles Thiocarbonyl compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Thioamide - Thiocarboxylic acid amide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Thiocarbonyl group - Organonitrogen compound - Aliphatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 180.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 180.072 Da
• Monoisotopic Mass: 180.072 Da
• Topological Polar Surface Area: 81.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 261.000
• 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