4-Amino-3-(methylsulfanyl)benzoic acid hydrochloride - ≥95% , CAS No.1049711-81-0

CAS: 1049711-81-0 Cat. No.: A989403 Molecular Weight: 183.233646 EC Number: 838-798-5 PubChem CID: 16340555

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CSC1=C(C=CC(=C1)C(=O)O)N.Cl
• IUPAC Name: 4-amino-3-methylsulfanylbenzoic acid;hydrochloride
• InChIKey: HGMBXHRUWKUPSG-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2S.ClH/c1-12-7-4-5(8(10)11)2-3-6(7)9;/h2-4H,9H2,1H3,(H,10,11);1H
• Isomeric SMILES: CSC1=C(C=CC(=C1)C(=O)O)N.Cl
• PubChem CID: 16340555
• Molecular Weight: 183.233646

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 M-sulfanylbenzoic acids and derivatives
            • Level7 M-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - M-sulfanylbenzoic acids and derivatives
• Direct Parent: M-sulfanylbenzoic acids
• Alternative Parents: Benzoic acids Thiophenol ethers Benzoyl derivatives Thia fatty acids Branched fatty acids Alkylarylthioethers Unsaturated fatty acids Thioenol ethers Amino acids Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-sulfanylbenzoic acid - Benzoic acid - Aryl thioether - Thiophenol ether - Benzoyl - Alkylarylthioether - Thia fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Unsaturated fatty acid - Amino acid - Thioenolether - Amino acid or derivatives - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, 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: 219.690 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.012 Da
• Monoisotopic Mass: 219.012 Da
• Topological Polar Surface Area: 88.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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: 2

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