4-Ethoxybenzenethiol - ≥95% , CAS No.699-09-2

CAS: 699-09-2 Cat. No.: E1030530 分子式: C₈H₁₀OS 分子量: 154.230 EC番号: 879-524-4

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: CCOC1=CC=C(C=C1)S
• IUPAC Name: 4-ethoxybenzenethiol
• InChIKey: OXWOIUVGAWIZQQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10OS/c1-2-9-7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
• 分子量: 154.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Thiols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Thiophenol - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Arylthiol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a 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: 154.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 154.045 Da
• Monoisotopic Mass: 154.045 Da
• Topological Polar Surface Area: 10.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 87.300
• 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