6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid

C12H12O5S — CID 10778296

IUPAC6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)SCC2=O
InChIInChI=1S/C12H12O5S/c1-16-9-3-6-7(4-10(9)17-2)11(12(14)15)18-5-8(6)13/h3-4,11H,5H2,1-2H3,(H,14,15)
InChIKeyIKOXAYXGWAKTJU-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.76
Rot. Bonds3

About 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid

6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid (PubChem CID 10778296) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
PubChem CID10778296
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid
SMILESCOc1cc2c(cc1OC)C(C(=O)O)SCC2=O
InChIInChI=1S/C12H12O5S/c1-16-9-3-6-7(4-10(9)17-2)11(12(14)15)18-5-8(6)13/h3-4,11H,5H2,1-2H3,(H,14,15)
InChIKeyIKOXAYXGWAKTJU-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid?
The IUPAC name of 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid (CID 10778296) is 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid.
What is the SMILES notation for 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid?
The canonical SMILES for 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid is COc1cc2c(cc1OC)C(C(=O)O)SCC2=O.
What is the InChIKey of 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid?
The InChIKey is IKOXAYXGWAKTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-16-9-3-6-7(4-10(9)17-2)11(12(14)15)18-5-8(6)13/h3-4,11H,5H2,1-2H3,(H,14,15).
What are the key properties of 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid?
6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid has a molecular weight of 268.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-oxo-1H-isothiochromene-1-carboxylic acid is sourced from PubChem (CID 10778296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).