3-(Benzoylthio)-2-methylpropanoic acid - ≥97% , CAS No.74431-50-8

CAS: 74431-50-8 Cat. No.: M698102 Molecular Weight: 224.28 PubChem CID: 569497

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CSC(=O)C1=CC=CC=C1)C(=O)O
• IUPAC Name: 3-benzoylsulfanyl-2-methylpropanoic acid
• InChIKey: BCAYPPFBOJCRPN-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
• Isomeric SMILES: CC(CSC(=O)C1=CC=CC=C1)C(=O)O
• PubChem CID: 569497
• Molecular Weight: 224.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Thiobenzoic acids and derivatives Benzoyl derivatives Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Thiobenzoic acid or derivatives - Benzoyl - Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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: 224.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 224.051 Da
• Monoisotopic Mass: 224.051 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1