3-(((2-Methyl-1,3-thiazol-4-yl)methyl)sulfanyl)propanoic acid - ≥95% , CAS No.83530-31-8

CAS: 83530-31-8 Cat. No.: M956755 Molecular Weight: 217.3 EC Number: 966-151-8 PubChem CID: 13052088

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=CS1)CSCCC(=O)O
• IUPAC Name: 3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
• InChIKey: YGIHQGBOMZTPQT-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11)
• PubChem CID: 13052088
• Molecular Weight: 217.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4-disubstituted thiazoles
• Alternative Parents: Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Azacycle - Organosulfur compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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: 217.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 217.023 Da
• Monoisotopic Mass: 217.023 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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