4-(4-Chlorophenyl)thiomorpholine 1,1-Dioxide - ≥98% , CAS No.82222-74-0

CAS: 82222-74-0 Cat. No.: C153569 Summenformel: C₁₀H₁₂ClNO₂S Molekulargewicht: 245.72

GRADE & PURITY ≥98%

Synonyms

AMY20749 | 4-(4-Chlorophenyl)thiomorpholine-1,1-dioxide | C1935 | SCHEMBL12551114 | 4-(1,1-Dioxothiomorpholino)phenyl Chloride | A916974 | AKOS015961421 | T71362 | trans-4-Hydroxy-D-proline?hydrochloride | 4-(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide | 4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AMY20749 | 4-(4-Chlorophenyl)thiomorpholine-1,1-dioxide | C1935 | SCHEMBL12551114 | 4-(1,1-Dioxothiomorpholino)phenyl Chloride | A916974 | AKOS015961421 | T71362 | trans-4-Hydroxy-D-proline?hydrochloride | 4-(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide | 4

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504767281
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767281
• Kanonisches Lächeln: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)Cl
• IUPAC Name: 4-(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide
• InChIKey: IQIXFXLKPNFQGQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO2S/c11-9-1-3-10(4-2-9)12-5-7-15(13,14)8-6-12/h1-4H,5-8H2
• Isomere SMILES: C1CS(=O)(=O)CCN1C2=CC=C(C=C2)Cl
• Molekulargewicht: 245.72
• Reaxy-Rn: 4436285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4436285&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylthiomorpholines
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Sulfones Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylthiomorpholine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Sulfone - Tertiary amine - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 157 °C
• Molekulargewicht: 245.730 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 245.028 Da
• Monoisotopic Mass: 245.028 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 290.000
• 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