4-Acetamidothiophenol - ≥95% , CAS No.1126-81-4

CAS: 1126-81-4 Cat. No.: A100956 Molecular Weight: 167.23 Beilstein Registry Number: 13(4)1338 EC Number: 214-427-7

GRADE & PURITY ≥95%

Synonyms

4-Acetamidothiophenol | 4'-Mercaptoacetanilide | 4-Mercaptoacetanilide | AYEQJLOHMLYKAV-UHFFFAOYSA- | CHEBI:76290 | J-514277 | SCHEMBL272215 | 4-Acetamido thiophenol | D88481 | InChI=1/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) | J-002818 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

4-Acetamidothiophenol is used in the study of the mutagenic and analgesic activities of aniline derivatives, synthesis and molecular lipophilicity potentials profiles of 1-[(3-Methylphenyl)piperazine-1-yl]-3-(thio(4-acetamido)phenyl]-prpoane, a potential hypotensive agent.

Specifications

Synonyms

4-Acetamidothiophenol | 4'-Mercaptoacetanilide | 4-Mercaptoacetanilide | AYEQJLOHMLYKAV-UHFFFAOYSA- | CHEBI:76290 | J-514277 | SCHEMBL272215 | 4-Acetamido thiophenol | D88481 | InChI=1/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5, 11H, 1H3, (H, 9, 10) | J-002818 |

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184593
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184593
• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S
• IUPAC Name: N-(4-sulfanylphenyl)acetamide
• InChIKey: AYEQJLOHMLYKAV-UHFFFAOYSA-N
• INCHI: 1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)S
• WGK Germany: 3
• Molecular Weight: 167.23
• Beilstein: 13(4)1338
• Reaxy-Rn: 907890
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907890&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: N-acetylarylamines Thiophenols Acetamides Secondary carboxylic acid amides Thiols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - N-acetylarylamine - Thiophenol - N-arylamide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Arylthiol - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Stench
• Melt Point(°C): 149-154°C
• Molecular Weight: 167.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.04 Da
• Monoisotopic Mass: 167.04 Da
• Topological Polar Surface Area: 30.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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