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

• ChemBase ID: 126804
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: O=C1c2ccccc2C(=O)N1SC1CCCCC1
• Canonical SMILES: O=C1N(SC2CCCCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
• InChIKey: UEZWYKZHXASYJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohexylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-(cyclohexylthio)phthalimide
• Synonyms: Cyclohexylthiophthalimide

Database IDs

• CAS Number: 17796-82-6
• EC Number: 2417741
• PubChem SID: 162221132
• PubChem CID: 28777
• Chemspider ID: 26768
• Wikipedia Title: Cyclohexylthiophthalimide

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3365924
• LogD (pH = 7.4): 3.3365924
• Log P: 3.3365924
• Molar Refractivity: 73.047 cm^3
• Polarizability: 27.53202 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colourless solid
• Melting Point: 90 - °C