4-methyl-7-{2-[(4-methylphenyl)sulfanyl]ethoxy}-2H-chromen-2-one

• ChemBase ID: 197194
• Molecular Formular: C19H18O3S
• Molecular Mass: 326.40942
• Monoisotopic Mass: 326.09766544
• SMILES: c12oc(=O)cc(c1ccc(c2)OCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H18O3S/c1-13-3-6-16(7-4-13)23-10-9-21-15-5-8-17-14(2)11-19(20)22-18(17)12-15/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: VCQVBHMDWYBDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-{2-[(4-methylphenyl)sulfanyl]ethoxy}-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-{2-[(4-methylphenyl)sulfanyl]ethoxy}chromen-2-one

Database IDs

• PubChem SID: 164253104
• PubChem CID: 1750604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.608757
• LogD (pH = 7.4): 4.608757
• Log P: 4.608757
• Molar Refractivity: 94.3861 cm^3
• Polarizability: 36.30179 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds