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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Related Compounds

(2R)-7,8-dimethoxy-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxylic acid
CID 10636610
6,7-dimethoxy-4-oxo-1H-isochromene-1-carboxylic acid
CID 139835192
6-(4-chlorophenyl)-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 10615551
6-hexyl-4-oxo-1H-isothiochromene-1-carboxylic acid
CID 14997437
5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 605781
(3S)-5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
CID 18445644
5,6-dimethoxy-N-methyl-3-oxo-1,2-dihydroindene-1-carboxamide
CID 82159610
5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-carboxylic acid
CID 13221162
7,8-dimethoxy-1-oxo-3-benzothiepine-4-carboxylic acid
CID 140971052
6,7-dimethoxy-1,2-dimethyl-1,3-dihydroisoquinolin-4-one
CID 134913587
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
4,5,12,13-tetramethoxytetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-8,16-dione
CID 137412659

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).