(11aS)-4-methyl-11a-(propane-2-sulfinyl)-1H,2H,5H,5aH,6H,11H,11aH,11bH-3λ6-anthra[2,1-b][1λ6]thiophene-3,3,6,11-tetrone

• ChemBase ID: 187078
• Molecular Formular: C20H22O5S2
• Molecular Mass: 406.51568
• Monoisotopic Mass: 406.0908658
• SMILES: [C@]12(C(C(=O)c3c(C2=O)cccc3)CC(=C2S(=O)(=O)CCC12)C)S(=O)C(C)C
• Canonical SMILES: CC1=C2C([C@]3(C(C1)C(=O)c1ccccc1C3=O)S(=O)C(C)C)CCS2(=O)=O
• InChI: InChI=1S/C20H22O5S2/c1-11(2)26(23)20-15-8-9-27(24,25)18(15)12(3)10-16(20)17(21)13-6-4-5-7-14(13)19(20)22/h4-7,11,15-16H,8-10H2,1-3H3/t15?,16?,20-,26?/m1/s1
• InChIKey: MPDJTMAICNXNSF-SAVZCCPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11aS)-4-methyl-11a-(propane-2-sulfinyl)-1H,2H,5H,5aH,6H,11H,11aH,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone
• IUPAC Traditional name: (11aS)-4-methyl-11a-(propane-2-sulfinyl)-1H,2H,5H,5aH,11bH-3λ^6-anthra[2,1-b][1λ^6]thiophene-3,3,6,11-tetrone

Database IDs

• PubChem SID: 164242988
• PubChem CID: 16396730

CALCULATED PROPERTIES

• Acid pKa: 12.132339
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8294936
• LogD (pH = 7.4): 0.8294857
• Log P: 0.8294937
• Molar Refractivity: 106.5803 cm^3
• Polarizability: 41.613335 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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