2-Mercaptophenylacetic acid , CAS No.39161-85-8

CAS: 39161-85-8 Cat. No.: M1357596 Formula: C₈H₈O₂S Peso molecolare: 168.21 Numero EC: 692-827-4 PubChem CID: 5127525

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C(=C1)CC(=O)O)S
• IUPAC Name: 2-(2-sulfanylphenyl)acetic acid
• InChIKey: QUCMZSJETXEAMC-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2S/c9-8(10)5-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,9,10)
• Isomeri SMILES: C1=CC=C(C(=C1)CC(=O)O)S
• PubChem CID: 5127525
• Peso molecolare: 168.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Thiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Monocyclic benzene moiety - Arylthiol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 168.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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