Morpholine, 4-(phenylthioacetyl)- - ≥97% , CAS No.949-01-9

CAS: 949-01-9 Cat. No.: M1070855 Fórmula: C₁₂H₁₅NOS Peso molecular: 221.33 PubChem CID: 70362

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: C1COCCN1C(=S)CC2=CC=CC=C2
• IUPAC Name: 1-morpholin-4-yl-2-phenylethanethione
• InChIKey: NYFHVSARWRNBEM-UHFFFAOYSA-N
• INCHI: 1S/C12H15NOS/c15-12(13-6-8-14-9-7-13)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• SMILES isoméricas: C1COCCN1C(=S)CC2=CC=CC=C2
• PubChem CID: 70362
• Peso molecular: 221.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Benzene and substituted derivatives Thioamides Thiocarboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Morpholine - Benzenoid - Thioamide - Dialkyl ether - Ether - Thiocarboxylic acid amide - Azacycle - Oxacycle - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Thiocarbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, 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

Propriedades químicas e físicas

• Peso molecular: 221.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.087 Da
• Monoisotopic Mass: 221.087 Da
• Topological Polar Surface Area: 44.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 208.000
• 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