Tazomeline , CAS No.131987-54-7

CAS: 131987-54-7 Cat. No.: T1040905 분자식: C₁₄H₂₃N₃S₂ 분자량: 297.500

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CCCCCCSC1=NSN=C1C2=CCCN(C2)C
• IUPAC Name: 3-hexylsulfanyl-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
• InChIKey: XUHMGFKQBWZWPO-UHFFFAOYSA-N
• INCHI: 1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3
• 분자량: 297.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • 분류 Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• 분류: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Hydropyridines Thiadiazoles Heteroaromatic compounds Trialkylamines Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Hydropyridine - Azole - Heteroaromatic compound - Thiadiazole - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

화학 및 물리적 특성

• 분자량: 297.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 297.133 Da
• Monoisotopic Mass: 297.133 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 296.000
• 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