2-(phenylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 151023
• Molecular Formular: C14H9NO2S
• Molecular Mass: 255.29176
• Monoisotopic Mass: 255.03539953
• SMILES: c1ccc(cc1)SN1C(=O)c2ccccc2C1=O
• Canonical SMILES: O=C1N(Sc2ccccc2)C(=O)c2c1cccc2
• InChI: 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
• InChIKey: NMHKBABHRKQHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(phenylsulfanyl)isoindole-1,3-dione
• Synonyms: N-(Phenylthio)phthalimide; N-(苯硫基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 14204-27-4
• MDL Number: MFCD00192396
• PubChem SID: 24864360; 162245182
• PubChem CID: 5127161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.200715
• LogD (pH = 7.4): 3.200715
• Log P: 3.200715
• Molar Refractivity: 69.7449 cm^3
• Polarizability: 26.765522 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H9NO2S

DETAILS

Sigma Aldrich - 391115

Packaging
5, 25 g in glass bottle