4-methyl-1H,2H,5H,6H,11H,11bH-3λ6-anthra[2,1-b][1λ6]thiophene-3,3,6,11-tetrone

• ChemBase ID: 183472
• Molecular Formular: C17H14O4S
• Molecular Mass: 314.35566
• Monoisotopic Mass: 314.06127993
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)CC(=C1S(=O)(=O)CCC21)C
• Canonical SMILES: CC1=C2C(C3=C(C1)C(=O)c1c(C3=O)cccc1)CCS2(=O)=O
• InChI: InChI=1S/C17H14O4S/c1-9-8-13-14(12-6-7-22(20,21)17(9)12)16(19)11-5-3-2-4-10(11)15(13)18/h2-5,12H,6-8H2,1H3
• InChIKey: SVOXHSSEGDKACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H,2H,5H,6H,11H,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone
• IUPAC Traditional name: 4-methyl-1H,2H,5H,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone

Database IDs

• PubChem SID: 164239382
• PubChem CID: 4594167

CALCULATED PROPERTIES

• Acid pKa: -1.7800355
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3242685
• LogD (pH = 7.4): -1.3310043
• Log P: 0.95301867
• Molar Refractivity: 84.4218 cm^3
• Polarizability: 32.21319 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds