methyl 1-oxo-1H-isothiochromene-3-carboxylate

• ChemBase ID: 214348
• Molecular Formular: C11H8O3S
• Molecular Mass: 220.24442
• Monoisotopic Mass: 220.01941512
• SMILES: c1(sc(=O)c2c(c1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2c(=O)s1
• InChI: InChI=1S/C11H8O3S/c1-14-10(12)9-6-7-4-2-3-5-8(7)11(13)15-9/h2-6H,1H3
• InChIKey: LXCBRCMMHXRQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-1H-isothiochromene-3-carboxylate
• IUPAC Traditional name: methyl 1-oxoisothiochromene-3-carboxylate

Database IDs

• PubChem SID: 164270258
• PubChem CID: 345568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5035398
• LogD (pH = 7.4): 2.5035398
• Log P: 2.5035398
• Molar Refractivity: 60.0037 cm^3
• Polarizability: 22.571142 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds