10-(pyridin-2-ylsulfanyl)anthracene-9-carbaldehyde

• ChemBase ID: 86208
• Molecular Formular: C20H13NOS
• Molecular Mass: 315.38832
• Monoisotopic Mass: 315.07178504
• SMILES: S(c1c2c(c(c3ccccc13)C=O)cccc2)c1ccccn1
• Canonical SMILES: O=Cc1c2ccccc2c(c2c1cccc2)Sc1ccccn1
• InChI: InChI=1S/C20H13NOS/c22-13-18-14-7-1-3-9-16(14)20(17-10-4-2-8-15(17)18)23-19-11-5-6-12-21-19/h1-13H
• InChIKey: GCPMIFYULVSHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(pyridin-2-ylsulfanyl)anthracene-9-carbaldehyde
• IUPAC Traditional name: 10-(pyridin-2-ylsulfanyl)anthracene-9-carbaldehyde
• Synonyms: 10-(2-pyridylthio)anthracene-9-carboxaldehyde

Database IDs

• MDL Number: MFCD00662420
• PubChem SID: 162073324
• PubChem CID: 2797988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.229583
• LogD (pH = 7.4): 5.230228
• Log P: 5.230236
• Molar Refractivity: 96.3831 cm^3
• Polarizability: 39.173233 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false