4-[4-(methylsulfanyl)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase ID: 221608
• Molecular Formular: C20H14O4S
• Molecular Mass: 350.38776
• Monoisotopic Mass: 350.06127993
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C20H14O4S/c1-25-12-8-6-11(7-9-12)15-10-16(21)24-20-17(15)18(22)13-4-2-3-5-14(13)19(20)23/h2-9,15H,10H2,1H3
• InChIKey: YALLSRQOZOEILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC Traditional name: 4-[4-(methylsulfanyl)phenyl]-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

Database IDs

• PubChem SID: 164277518
• PubChem CID: 42648852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1233184
• LogD (pH = 7.4): 3.1233184
• Log P: 3.1233184
• Molar Refractivity: 97.2854 cm^3
• Polarizability: 36.864723 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds