ethyl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate

• ChemBase ID: 214525
• Molecular Formular: C14H14O5S
• Molecular Mass: 294.32296
• Monoisotopic Mass: 294.05619455
• SMILES: c1(=O)c2c(cc(s1)C(=O)OCC)ccc(c2OC)OC
• Canonical SMILES: CCOC(=O)c1cc2ccc(c(c2c(=O)s1)OC)OC
• InChI: InChI=1S/C14H14O5S/c1-4-19-13(15)10-7-8-5-6-9(17-2)12(18-3)11(8)14(16)20-10/h5-7H,4H2,1-3H3
• InChIKey: SCZXIWDQCBCCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7,8-dimethoxy-1-oxo-1H-isothiochromene-3-carboxylate
• IUPAC Traditional name: ethyl 7,8-dimethoxy-1-oxoisothiochromene-3-carboxylate

Database IDs

• PubChem SID: 164270435
• PubChem CID: 699972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5450053
• LogD (pH = 7.4): 2.5450053
• Log P: 2.5450053
• Molar Refractivity: 77.6787 cm^3
• Polarizability: 29.486814 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds