1,3-Benzoxathiole - ≥95% , CAS No.274-26-0

CAS: 274-26-0 Cat. No.: B1319847 分子式: C₇H₆OS 分子量: 138.19

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

カノニカル・スマイル

C1OC2=CC=CC=C2S1

IUPAC Name

1,3-benzoxathiole

InChIKey

AIUOUEPKBRDPLG-UHFFFAOYSA-N

INCHI

1S/C7H6OS/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

分子量

138.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzoxathioles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzoxathioles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxathioles
• Alternative Parents: Aryl thioethers Benzenoids Monothioacetals Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxathiole - Aryl thioether - Benzenoid - Monothioacetal - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoxathioles. These are organic compounds containing a benzene fused to an oxathiole ring (a five-membered ring with four carbon atoms, one oxygen atom, and one sulfur atom).
• 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

化学的性質と物理的性質

• 分子量: 138.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 138.014 Da
• Monoisotopic Mass: 138.014 Da
• Topological Polar Surface Area: 34.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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