2-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 84734
• Molecular Formular: C14H10N2O3S
• Molecular Mass: 286.3058
• Monoisotopic Mass: 286.04121319
• SMILES: N1(C(=O)c2c(cccc2)C1=O)CSc1[n+](cccc1)[O-]
• Canonical SMILES: [O-][n+]1ccccc1SCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H10N2O3S/c17-13-10-5-1-2-6-11(10)14(18)15(13)9-20-12-7-3-4-8-16(12)19/h1-8H,9H2
• InChIKey: RWYGVXBEFBSLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[(1,3-dioxoisoindol-2-yl)methyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 2-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01313053
• PubChem SID: 162071850
• PubChem CID: 2794886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1214422
• LogD (pH = 7.4): 1.1214428
• Log P: 1.1214429
• Molar Refractivity: 76.9577 cm^3
• Polarizability: 28.236382 Å^3
• Polar Surface Area: 62.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true