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

• ChemBase ID: 214185
• Molecular Formular: C13H12O5S
• Molecular Mass: 280.29638
• Monoisotopic Mass: 280.04054448
• SMILES: c1(=O)c2c(cc(s1)C(=O)OC)ccc(c2OC)OC
• Canonical SMILES: COC(=O)c1cc2ccc(c(c2c(=O)s1)OC)OC
• InChI: InChI=1S/C13H12O5S/c1-16-8-5-4-7-6-9(12(14)18-3)19-13(15)10(7)11(8)17-2/h4-6H,1-3H3
• InChIKey: ROGSFUVOCHXWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270095
• PubChem CID: 700004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1881974
• LogD (pH = 7.4): 2.1881974
• Log P: 2.1881974
• Molar Refractivity: 72.9301 cm^3
• Polarizability: 27.655312 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds