Thietan-3-ylmethanamine - ≥98% , CAS No.1330750-61-2

CAS: 1330750-61-2 Cat. No.: T1068453 Fórmula: C₄H₉NS Peso molecular: 103.19 PubChem CID: 53488446

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1C(CS1)CN
• IUPAC Name: thietan-3-ylmethanamine
• InChIKey: RIJUAJZTROUSRH-UHFFFAOYSA-N
• INCHI: 1S/C4H9NS/c5-1-4-2-6-3-4/h4H,1-3,5H2
• SMILES isoméricas: C1C(CS1)CN
• PubChem CID: 53488446
• Peso molecular: 103.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thietanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thietanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thietanes
• Alternative Parents: Dialkylthioethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thietane - Dialkylthioether - Thioether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one 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

Propriedades químicas e físicas

• Peso molecular: 103.190 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 103.046 Da
• Monoisotopic Mass: 103.046 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 42.800
• 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