6-hydroxy-2-[4-(methylsulfanyl)phenyl]-4H-chromen-4-one

• ChemBase ID: 225991
• Molecular Formular: C16H12O3S
• Molecular Mass: 284.32968
• Monoisotopic Mass: 284.05071524
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H12O3S/c1-20-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)19-16/h2-9,17H,1H3
• InChIKey: IWVUZJFFOKPQLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-[4-(methylsulfanyl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-[4-(methylsulfanyl)phenyl]chromen-4-one

Database IDs

• PubChem SID: 164281901
• PubChem CID: 24133439

CALCULATED PROPERTIES

• Acid pKa: 9.1369915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2919374
• LogD (pH = 7.4): 3.2842002
• Log P: 3.292037
• Molar Refractivity: 81.711 cm^3
• Polarizability: 30.751427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds