3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid

C12H12O3S — CID 59148549

IUPAC3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
SMILESCc1ccc2c(c1)SCC(C)(C(=O)O)C2=O
InChIInChI=1S/C12H12O3S/c1-7-3-4-8-9(5-7)16-6-12(2,10(8)13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyAEGBZSCJHHHJPW-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.37
Rot. Bonds1

About 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid

3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid (PubChem CID 59148549) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
PubChem CID59148549
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid
SMILESCc1ccc2c(c1)SCC(C)(C(=O)O)C2=O
InChIInChI=1S/C12H12O3S/c1-7-3-4-8-9(5-7)16-6-12(2,10(8)13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyAEGBZSCJHHHJPW-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid?
The IUPAC name of 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid (CID 59148549) is 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid is Cc1ccc2c(c1)SCC(C)(C(=O)O)C2=O.
What is the InChIKey of 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid?
The InChIKey is AEGBZSCJHHHJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-7-3-4-8-9(5-7)16-6-12(2,10(8)13)11(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid?
3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid has a molecular weight of 236.29 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-oxo-2H-thiochromene-3-carboxylic acid is sourced from PubChem (CID 59148549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).