N-(Phenylthio)phthalimide - ≥98%(HPLC) , CAS No.14204-27-4

CAS: 14204-27-4 Cat. No.: N159147 Molecular Weight: 255.29 Beilstein Registry Number: 21(5)11,118

GRADE & PURITY ≥98%(HPLC)

Synonyms

J-007584 | A12040 | MFCD00192396 | 2-Phenylsulfanyl-isoindole-1,3-dione | 2-phenylsulfanylisoindole-1,3-dione | Oprea1_393002 | SB64068 | 1H-Isoindole-1,3(2H)-dione, 2-(phenylthio)- | NMHKBABHRKQHOL-UHFFFAOYSA-N | N-(Phenylthio)phthalimide, 98% | AS-65777

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

J-007584 | A12040 | MFCD00192396 | 2-Phenylsulfanyl-isoindole-1, 3-dione | 2-phenylsulfanylisoindole-1, 3-dione | Oprea1_393002 | SB64068 | 1H-Isoindole-1, 3(2H)-dione, 2-(phenylthio)- | NMHKBABHRKQHOL-UHFFFAOYSA-N | N-(Phenylthio)phthalimide, 98% | AS-65777

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763233
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763233
• Canonical Smiles: C1=CC=C(C=C1)SN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 2-phenylsulfanylisoindole-1,3-dione
• InChIKey: NMHKBABHRKQHOL-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)SN2C(=O)C3=CC=CC=C3C2=O
• Molecular Weight: 255.29
• Beilstein: 21(5)11,118
• Reaxy-Rn: 208408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=208408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles Benzene and substituted derivatives Sulfenyl compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Benzenoid - Monocyclic benzene moiety - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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): 161-166℃
• Molecular Weight: 255.290 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 255.035 Da
• Monoisotopic Mass: 255.035 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 328.000
• 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