2-Methylthiomorpholine - ≥95% , CAS No.3970-88-5

CAS: 3970-88-5 Cat. No.: M1046605 EC番号: 898-457-1 PubChem CID: 14953857

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1CNCCS1
• IUPAC Name: 2-methylthiomorpholine
• InChIKey: MHHCLPHGZOISFK-UHFFFAOYSA-N
• INCHI: 1S/C5H11NS/c1-5-4-6-2-3-7-5/h5-6H,2-4H2,1H3
• 異性体SMILES: CC1CNCCS1
• 代替CAS番号: 3970-88-5
• PubChem CID: 14953857

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiomorpholines
• Alternative Parents: Dialkylthioethers Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-thiazinane - Azacycle - Dialkylthioether - Thioether - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as thiomorpholines. These are heterocyclic compounds containing a thiomorpholine ring, which is a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, 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

化学的性質と物理的性質

• 分子量: 117.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 117.061 Da
• Monoisotopic Mass: 117.061 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 56.000
• 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