2-[(Methylsulfanyl)methyl]pyrrolidine - ≥98% , CAS No.383127-09-1

CAS: 383127-09-1 Cat. No.: M1027194 Peso molecular: 131.240

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CSCC1CCCN1
• IUPAC Name: 2-(methylsulfanylmethyl)pyrrolidine
• InChIKey: UAFBQROGXTXREC-UHFFFAOYSA-N
• INCHI: 1S/C6H13NS/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3
• Peso molecular: 131.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolidines
• Alternative Parents: Sulfenyl compounds Dialkylthioethers Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrrolidine - Azacycle - Dialkylthioether - Sulfenyl compound - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolidines. These are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 131.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 131.077 Da
• Monoisotopic Mass: 131.077 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 65.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1