S-(2-methylphenyl) ethanethioate - ≥95% , CAS No.10436-57-4

CAS: 10436-57-4 Cat. No.: S976838 Molecular Weight: 166.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1SC(=O)C
• IUPAC Name: S-(2-methylphenyl) ethanethioate
• InChIKey: NGPKWOGMRQWAKJ-UHFFFAOYSA-N
• INCHI: 1S/C9H10OS/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
• Molecular Weight: 166.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenol esters
• Alternative Parents: Aryl thioethers Toluenes Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol ester - Aryl thioether - Toluene - Monocyclic benzene moiety - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenol esters. These are thioester derivatives of thiophenols. Thiophenol is 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

Chemical and Physical Properties

• Molecular Weight: 166.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 166.045 Da
• Monoisotopic Mass: 166.045 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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