6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid

C14H18O5S — CID 165485164

IUPAC6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCCOc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2(=O)=O
InChIInChI=1S/C14H18O5S/c1-4-19-9-5-6-11-10(7-9)14(2,3)8-12(13(15)16)20(11,17)18/h5-7,12H,4,8H2,1-3H3,(H,15,16)
InChIKeyPPWDBRXPLHYASY-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.99
Rot. Bonds3

About 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid

6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid (PubChem CID 165485164) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid
PubChem CID165485164
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid
SMILESCCOc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2(=O)=O
InChIInChI=1S/C14H18O5S/c1-4-19-9-5-6-11-10(7-9)14(2,3)8-12(13(15)16)20(11,17)18/h5-7,12H,4,8H2,1-3H3,(H,15,16)
InChIKeyPPWDBRXPLHYASY-UHFFFAOYSA-N
XLogP1.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid?
The IUPAC name of 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid (CID 165485164) is 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid.
What is the SMILES notation for 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid?
The canonical SMILES for 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid is CCOc1ccc2c(c1)C(C)(C)CC(C(=O)O)S2(=O)=O.
What is the InChIKey of 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid?
The InChIKey is PPWDBRXPLHYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-4-19-9-5-6-11-10(7-9)14(2,3)8-12(13(15)16)20(11,17)18/h5-7,12H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid?
6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromene-2-carboxylic acid is sourced from PubChem (CID 165485164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).