5-Methylthiomorpholine-3-carboxylic acid , CAS No.67424-44-6

CAS: 67424-44-6 Cat. No.: M1225794 Molecular Weight: 161.22

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CC1CSCC(N1)C(=O)O
• IUPAC Name: 5-methylthiomorpholine-3-carboxylic acid
• InChIKey: OGAZLBFLUHPSRJ-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO2S/c1-4-2-10-3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)
• Molecular Weight: 161.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Thiomorpholine carboxylic acids and derivatives Amino acids Monocarboxylic acids and derivatives Dialkylthioethers Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Thiomorpholine-3-carboxylic acid - 1,4-thiazinane - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 161.220 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.051 Da
• Monoisotopic Mass: 161.051 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1