2-Phenylthiomorpholin-3-one - ≥95% , CAS No.70156-57-9

CAS: 70156-57-9 Cat. No.: P1070449 分子式: C10H11NOS PubChem CID: 2778760

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: C1CSC(C(=O)N1)C2=CC=CC=C2
• IUPAC Name: 2-phenylthiomorpholin-3-one
• InChIKey: GWXBCKSRRQCIEM-UHFFFAOYSA-N
• INCHI: 1S/C10H11NOS/c12-10-9(13-7-6-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• 異性体SMILES: C1CSC(C(=O)N1)C2=CC=CC=C2
• PubChem CID: 2778760

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: Phenylthiomorpholines
• Alternative Parents: Benzene and substituted derivatives Secondary carboxylic acid amides Lactams Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylthiomorpholine - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Thioether - Azacycle - Dialkylthioether - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylthiomorpholines. These are compounds containing a thiomorpholine ring conjugated to a phenyl group. Thiomorpholine 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: 193.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 193.056 Da
• Monoisotopic Mass: 193.056 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 189.000
• 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