Naftoxate , CAS No.28820-28-2

CAS: 28820-28-2 Cat. No.: N1331360 PubChem CID: 164524

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CN(C1=CC=CC2=CC=CC=C21)C(=S)SC3=NC4=CC=CC=C4O3
• IUPAC Name: 1,3-benzoxazol-2-yl N-methyl-N-naphthalen-1-ylcarbamodithioate
• InChIKey: LJYUANIJQACDNJ-UHFFFAOYSA-N
• INCHI: 1S/C19H14N2OS2/c1-21(16-11-6-8-13-7-2-3-9-14(13)16)19(23)24-18-20-15-10-4-5-12-17(15)22-18/h2-12H,1H3
• Isomere SMILES: CN(C1=CC=CC2=CC=CC=C21)C(=S)SC3=NC4=CC=CC=C4O3
• Alternative CAS-Nummer: 28820-28-2
• PubChem CID: 164524

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Benzoxazoles Aryl thioethers Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Benzoxazole - Aryl thioether - Azole - Oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 350.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 350.055 Da
• Monoisotopic Mass: 350.055 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 461.000
• 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