2- Mercapto-N-Methyllbenzamide - ≥95% , CAS No.20054-45-9

CAS: 20054-45-9 Cat. No.: M121843 Fórmula: C₈H₉NOS Peso molecular: 167.231 Número EC: 633-825-5

GRADE & PURITY ≥95%

Synonyms

2-MERCAPTO-N-METHYLBENZAMIDE | F12015 | BCP11862 | 2-mercapto-N-methyl-Benzamide | AM20090683 | MFCD00136334 | 3-(2-Bromoacetyl)-5-chloro-N-(2-methoxyethyl)thiophene-2-sulfonamide | AKOS000196042 | N-methylthiosalicylamide | VIFOAZNEQRHREM-UHFFFAOYSA-N |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-MERCAPTO-N-METHYLBENZAMIDE | F12015 | BCP11862 | 2-mercapto-N-methyl-Benzamide | AM20090683 | MFCD00136334 | 3-(2-Bromoacetyl)-5-chloro-N-(2-methoxyethyl)thiophene-2-sulfonamide | AKOS000196042 | N-methylthiosalicylamide | VIFOAZNEQRHREM-UHFFFAOYSA-N |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

504763043

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763043

Sonrisas canónicas

CNC(=O)C1=CC=CC=C1S

IUPAC Name

N-methyl-2-sulfanylbenzamide

InChIKey

VIFOAZNEQRHREM-UHFFFAOYSA-N

INCHI

1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)

Isómeros SMILES

CNC(=O)C1=CC=CC=C1S

Peso molecular

167.231

Reaxy-Rn

2690027

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Benzamides Thiophenols Benzoyl derivatives Secondary carboxylic acid amides Thiols Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Benzamide - Benzoyl - Thiophenol - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Arylthiol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, 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

Propiedades químicas y físicas

• Peso molecular: 167.230 g/mol
• XLogP3: 2.100
• 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: 149.000
• 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