4-Phenylthiomorpholine 1,1-Dioxide - ≥96% , CAS No.17688-68-5

CAS: 17688-68-5 Cat. No.: P160317 Formule: C₁₀H₁₃NO₂S Poids moléculaire: 211.28 Beilstein Registry Number: 27(3/4)644 Numéro CE: 241-675-3 PubChem CID: 87241

GRADE & PURITY ≥96%

Synonyms

4-PHENYL-1??-THIOMORPHOLINE-1,1-DIONE | AKOS015961439 | SCHEMBL2456271 | EINECS 241-675-3 | 4-phenyl-1,4-thiazinane 1,1-dioxide | FT-0637588 | NSC 261427 | Oprea1_801485 | MFCD00100136 | AS-63610 | T71939 | N-Phenylthiomorpholine S,S-dioxide | AMY20759 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-PHENYL-1??-THIOMORPHOLINE-1,1-DIONE | AKOS015961439 | SCHEMBL2456271 | EINECS 241-675-3 | 4-phenyl-1,4-thiazinane 1,1-dioxide | FT-0637588 | NSC 261427 | Oprea1_801485 | MFCD00100136 | AS-63610 | T71939 | N-Phenylthiomorpholine S,S-dioxide | AMY20759 |

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Pubchem Sid

488186408

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186408

Sourires canoniques

C1CS(=O)(=O)CCN1C2=CC=CC=C2

IUPAC Name

4-phenyl-1,4-thiazinane 1,1-dioxide

InChIKey

OLQHDKQJHKZUNN-UHFFFAOYSA-N

INCHI

1S/C10H13NO2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2

Isomères SMILES

C1CS(=O)(=O)CCN1C2=CC=CC=C2

RTECS

XM3050025

PubChem CID

87241

Poids moléculaire

211.28

Beilstein

27(3/4)644

Reaxy-Rn

154714

Taxonomic Classification

Taxonomy Tree

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

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

Propriétés chimiques et physiques

• Point de fusion (°C): 120 °C
• Poids moléculaire: 211.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.067 Da
• Monoisotopic Mass: 211.067 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 261.000
• 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