4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide - ≥98% , CAS No.103661-13-8

CAS: 103661-13-8 Cat. No.: H157195 Molecular Weight: 227.28

GRADE & PURITY ≥98%

Synonyms

4-(4-Hydroxyphenyl)-1lambda~6~,4-thiazinane-1,1-dione | 4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide | AS-66605 | MFCD06797109 | H1063 | 4-(1,1-dioxo-1,4-thiazinan-4-yl)phenol | 4-Thiomorpholinophenol 1',1'-Dioxide | SCHEMBL5886084 | AB29554 | 4-(p-hydro

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-Hydroxyphenyl)-1lambda~6~, 4-thiazinane-1, 1-dione | 4-(4-Hydroxyphenyl)thiomorpholine 1, 1-Dioxide | AS-66605 | MFCD06797109 | H1063 | 4-(1, 1-dioxo-1, 4-thiazinan-4-yl)phenol | 4-Thiomorpholinophenol 1', 1'-Dioxide | SCHEMBL5886084 | AB29554 | 4-(p-hydro

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)O
• IUPAC Name: 4-(1,1-dioxo-1,4-thiazinan-4-yl)phenol
• InChIKey: NSHOLIWPDBJMPT-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO3S/c12-10-3-1-9(2-4-10)11-5-7-15(13,14)8-6-11/h1-4,12H,5-8H2
• Isomeric SMILES: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)O
• Molecular Weight: 227.28
• Reaxy-Rn: 13476907
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13476907&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: p-Aminophenols Dialkylarylamines Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Sulfones Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - Aminophenol - P-aminophenol - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Sulfone - Tertiary amine - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen 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

• Solubility: Solubility in Methanol almost transparency
• Sensitivity: Air sensitive
• Melt Point(°C): 154-158°C
• Molecular Weight: 227.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 227.062 Da
• Monoisotopic Mass: 227.062 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• 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