(9aS)-9a-bromo-4,8-dimethyl-1H,2H,5H,5aH,6H,9H,9aH,9bH-3λ6-naphtho[2,1-b][1λ6]thiophene-3,3,6,9-tetrone

• ChemBase ID: 181281
• Molecular Formular: C14H15BrO4S
• Molecular Mass: 359.2355
• Monoisotopic Mass: 357.98744196
• SMILES: [C@@]12(C3C(=C(CC1C(=O)C=C(C2=O)C)C)S(=O)(=O)CC3)Br
• Canonical SMILES: O=C1C=C(C)C(=O)[C@@]2(C1CC(=C1C2CCS1(=O)=O)C)Br
• InChI: InChI=1S/C14H15BrO4S/c1-7-5-10-11(16)6-8(2)13(17)14(10,15)9-3-4-20(18,19)12(7)9/h6,9-10H,3-5H2,1-2H3/t9?,10?,14-/m1/s1
• InChIKey: IWTWRGBVTFDYJN-RPFQZYLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-9a-bromo-4,8-dimethyl-1H,2H,5H,5aH,6H,9H,9aH,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophene-3,3,6,9-tetrone
• IUPAC Traditional name: (9aS)-9a-bromo-4,8-dimethyl-1H,2H,5H,5aH,9bH-3λ^6-naphtho[2,1-b][1λ^6]thiophene-3,3,6,9-tetrone

Database IDs

• PubChem SID: 164237191
• PubChem CID: 16395169

CALCULATED PROPERTIES

• Acid pKa: 16.185993
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6498866
• LogD (pH = 7.4): 1.6498866
• Log P: 1.6498866
• Molar Refractivity: 80.325 cm^3
• Polarizability: 31.033646 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds