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

CAS: 20054-45-9 Cat. No.: M121843 分子式: C₈H₉NOS 分子量: 167.231 EC番号: 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

同義語

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 |

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

504763043

パブケム・シド・ウル

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

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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