6,9-dihydroxy-4-methyl-1H,2H,5H,9bH-3λ6-naphtho[2,1-b][1λ6]thiophene-3,3-dione

• ChemBase ID: 182712
• Molecular Formular: C13H14O4S
• Molecular Mass: 266.31286
• Monoisotopic Mass: 266.06127993
• SMILES: S1(=O)(=O)C2=C(Cc3c(C2CC1)c(ccc3O)O)C
• Canonical SMILES: CC1=C2C(c3c(C1)c(O)ccc3O)CCS2(=O)=O
• InChI: InChI=1S/C13H14O4S/c1-7-6-9-10(14)2-3-11(15)12(9)8-4-5-18(16,17)13(7)8/h2-3,8,14-15H,4-6H2,1H3
• InChIKey: MGDGYSCJMNYPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9-dihydroxy-4-methyl-1H,2H,5H,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophene-3,3-dione
• IUPAC Traditional name: 6,9-dihydroxy-4-methyl-1H,2H,5H,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophene-3,3-dione

Database IDs

• PubChem SID: 164238622
• PubChem CID: 3739306

CALCULATED PROPERTIES

• Acid pKa: 9.36715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0604991
• LogD (pH = 7.4): 1.0559243
• Log P: 1.0605576
• Molar Refractivity: 69.6266 cm^3
• Polarizability: 26.928446 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds