1-oxo-1H-isothiochromene-3-carboxylic acid

• ChemBase ID: 214484
• Molecular Formular: C10H6O3S
• Molecular Mass: 206.21784
• Monoisotopic Mass: 206.00376505
• SMILES: c1(sc(=O)c2c(c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c(=O)s1
• InChI: InChI=1S/C10H6O3S/c11-9(12)8-5-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)
• InChIKey: MFYRORXZDLTDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1H-isothiochromene-3-carboxylic acid
• IUPAC Traditional name: 1-oxoisothiochromene-3-carboxylic acid

Database IDs

• PubChem SID: 164270394
• PubChem CID: 345560

CALCULATED PROPERTIES

• Acid pKa: 3.1557004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19448127
• LogD (pH = 7.4): -1.3286024
• Log P: 2.1243124
• Molar Refractivity: 55.2346 cm^3
• Polarizability: 20.487968 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds