10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 83942
• Molecular Formular: C15H12O3S
• Molecular Mass: 272.31898
• Monoisotopic Mass: 272.05071524
• SMILES: O1C(=O)c2ccc(c3cccc(c23)C1=O)SCCC
• Canonical SMILES: CCCSc1ccc2c3c1cccc3C(=O)OC2=O
• InChI: InChI=1S/C15H12O3S/c1-2-8-19-12-7-6-11-13-9(12)4-3-5-10(13)14(16)18-15(11)17/h3-7H,2,8H2,1H3
• InChIKey: MPIOOAJULZOOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 10-(propylsulfanyl)-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: 6-(propylthio)-1H,3H-naphtho[1,8-cd]pyran-1,3-dione

Database IDs

• MDL Number: MFCD00238917
• PubChem SID: 162071058
• PubChem CID: 305178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.81583
• LogD (pH = 7.4): 3.81583
• Log P: 3.81583
• Molar Refractivity: 75.8959 cm^3
• Polarizability: 30.149885 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true