AC1Lgcs5 - ≥95% , CAS No.76510-64-0

CAS: 76510-64-0 Cat. No.: A1062980 분자식: C₆H₇IN₂OS 분자량: 282.100 EC 번호: 804-667-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

• 정식 스마일: CC1=C(C(=O)NC(=N1)SC)I
• IUPAC Name: 5-iodo-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
• InChIKey: ZJXNKOCFKZYAGQ-UHFFFAOYSA-N
• INCHI: 1S/C6H7IN2OS/c1-3-4(7)5(10)9-6(8-3)11-2/h1-2H3,(H,8,9,10)
• 분자량: 282.100

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: Pyrimidones Halopyrimidines Alkylarylthioethers Hydropyrimidines Aryl iodides Vinylogous amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Halopyrimidine - Pyrimidone - Alkylarylthioether - Aryl halide - Aryl iodide - Hydropyrimidine - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen 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: 282.100 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 281.932 Da
• Monoisotopic Mass: 281.932 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 259.000
• 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