4-(Thiomorpholin-4-yl)benzonitrile - ≥95% , CAS No.90254-21-0

CAS: 90254-21-0 Cat. No.: T1031302 Molecular Weight: 204.290

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CSCCN1C2=CC=C(C=C2)C#N
• IUPAC Name: 4-thiomorpholin-4-ylbenzonitrile
• InChIKey: IDDMJWJZSZMAOQ-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2S/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
• Molecular Weight: 204.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylthiomorpholines
• Alternative Parents: Dialkylarylamines Benzonitriles Aniline and substituted anilines Nitriles Dialkylthioethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - Benzonitrile - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Thioether - Azacycle - Nitrile - Carbonitrile - Dialkylthioether - Amine - Hydrocarbon derivative - Organonitrogen compound - Cyanide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 204.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 204.072 Da
• Monoisotopic Mass: 204.072 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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