6-methoxy-1-oxoisothiochromene-3-carboxylic acid

C11H8O4S — CID 21440743

IUPAC6-methoxy-1-oxoisothiochromene-3-carboxylic acid
SMILESCOc1ccc2c(=O)sc(C(=O)O)cc2c1
InChIInChI=1S/C11H8O4S/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14/h2-5H,1H3,(H,12,13)
InChIKeyWLGJOXBDIRESKR-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.97
Rot. Bonds2

About 6-methoxy-1-oxoisothiochromene-3-carboxylic acid

6-methoxy-1-oxoisothiochromene-3-carboxylic acid (PubChem CID 21440743) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 6-methoxy-1-oxoisothiochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-oxoisothiochromene-3-carboxylic acid
PubChem CID21440743
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name6-methoxy-1-oxoisothiochromene-3-carboxylic acid
SMILESCOc1ccc2c(=O)sc(C(=O)O)cc2c1
InChIInChI=1S/C11H8O4S/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14/h2-5H,1H3,(H,12,13)
InChIKeyWLGJOXBDIRESKR-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-1-oxoisothiochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-oxoisothiochromene-3-carboxylic acid?
The IUPAC name of 6-methoxy-1-oxoisothiochromene-3-carboxylic acid (CID 21440743) is 6-methoxy-1-oxoisothiochromene-3-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-oxoisothiochromene-3-carboxylic acid?
The canonical SMILES for 6-methoxy-1-oxoisothiochromene-3-carboxylic acid is COc1ccc2c(=O)sc(C(=O)O)cc2c1.
What is the InChIKey of 6-methoxy-1-oxoisothiochromene-3-carboxylic acid?
The InChIKey is WLGJOXBDIRESKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c1-15-7-2-3-8-6(4-7)5-9(10(12)13)16-11(8)14/h2-5H,1H3,(H,12,13).
What are the key properties of 6-methoxy-1-oxoisothiochromene-3-carboxylic acid?
6-methoxy-1-oxoisothiochromene-3-carboxylic acid has a molecular weight of 236.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-oxoisothiochromene-3-carboxylic acid is sourced from PubChem (CID 21440743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).