2-(2-Phenylphenoxy)ethanethioamide - ≥95% , CAS No.927994-99-8

CAS: 927994-99-8 Cat. No.: P958132 Formule: C₁₄H₁₃NOS Poids moléculaire: 243.330 Numéro CE: 101-912-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)C2=CC=CC=C2OCC(=S)N

IUPAC Name

2-(2-phenylphenoxy)ethanethioamide

InChIKey

KUPRHYXSMNBRSE-UHFFFAOYSA-N

INCHI

1S/C14H13NOS/c15-14(17)10-16-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,17)

Poids moléculaire

243.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Thioamides Thiocarboxylic acid amides Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Thioamide - Thiocarboxylic acid amide - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Thiocarbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 243.330 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 243.072 Da
• Monoisotopic Mass: 243.072 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 251.000
• 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