Benzenecarbothioic acid, 2-hydroxy- , CAS No.7283-41-2

CAS: 7283-41-2 Cat. No.: B1333980 Molecular Weight: 154.19

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)S)O
• IUPAC Name: 2-hydroxybenzenecarbothioic S-acid
• InChIKey: IUXNWFUQIHHJRP-UHFFFAOYSA-N
• INCHI: 1S/C7H6O2S/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
• Molecular Weight: 154.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Salicylic acid and derivatives
• Alternative Parents: Thiobenzoic acids and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carbothioic S-acids Carbodithioic acids Thiocarboxylic acids and derivatives Carboxylic acids and derivatives Alkylthiols Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid or derivatives - Thiobenzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carbodithioic acid - Carbothioic s-acid - Carboxylic acid derivative - Alkylthiol - Thiocarboxylic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylic acid and derivatives. These are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.
• 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: 154.190 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 154.009 Da
• Monoisotopic Mass: 154.009 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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