2-{[(3-Methyl-1,2-oxazol-5-yl)methyl]sulfanyl}benzoic acid - ≥95% , CAS No.873208-64-1

CAS: 873208-64-1 Cat. No.: M1005246 Molecular Weight: 249.290

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
• InChIKey: VZXNHHOHGFNDHL-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3S/c1-8-6-9(16-13-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
• Molecular Weight: 249.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenol ethers Benzoyl derivatives Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Isoxazoles Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Benzoyl - Thiophenol ether - Alkylarylthioether - Vinylogous thioester - Azole - Isoxazole - Heteroaromatic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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: 249.290 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.046 Da
• Monoisotopic Mass: 249.046 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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