4-(4-Aminophenyl)thiomorpholine 1,1-Dioxide - ≥98%(HPLC) , CAS No.105297-10-7

CAS: 105297-10-7 Cat. No.: A151284 Molecular Weight: 226.29 EC Number: 677-098-2

GRADE & PURITY ≥98%(HPLC)

Synonyms

4-(4-AMINOPHENYL)-1??-THIOMORPHOLINE-1,1-DIONE | 4-(4-Aminophenyl)-1lambda~6~,4-thiazinane-1,1-dione | 4-[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]aniline | 4-(1,1-DIOXIDO-4-THIOMORPHOLINYL)ANILINE | AC-13754 | 4-(4-aminophenyl)-1-thiomorpholine-1,1-dion

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-AMINOPHENYL)-1??-THIOMORPHOLINE-1, 1-DIONE | 4-(4-Aminophenyl)-1lambda~6~, 4-thiazinane-1, 1-dione | 4-[1, 1-bis(oxidanylidene)-1, 4-thiazinan-4-yl]aniline | 4-(1, 1-DIOXIDO-4-THIOMORPHOLINYL)ANILINE | AC-13754 | 4-(4-aminophenyl)-1-thiomorpholine-1, 1-dion

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488200805
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200805
• Canonical Smiles: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)N
• IUPAC Name: 4-(1,1-dioxo-1,4-thiazinan-4-yl)aniline
• InChIKey: PLQZCPNIYKUNPR-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2S/c11-9-1-3-10(4-2-9)12-5-7-15(13,14)8-6-12/h1-4H,5-8,11H2
• Isomeric SMILES: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)N
• Molecular Weight: 226.29
• Reaxy-Rn: 15471964
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15471964&ln=

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 Aniline and substituted anilines Sulfones Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Sulfone - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organic oxygen compound - Organonitrogen compound - 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

• Melt Point(°C): 194 °C
• Molecular Weight: 226.300 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 226.078 Da
• Monoisotopic Mass: 226.078 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 288.000
• 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

References

1. Yanfei Jia, Bing Han, Xiao-Ting Liu, Yuhao Liu, Yuanqiang Sun, Chao Lu.  (2023)  A highly water-soluble hydrogen-bond-induced emission carbon dots for ratiometric fluorescent detection of water content in organic solvents.  TALANTA,      [PMID:38171237] [10.1016/j.talanta.2023.125567]