5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid

C14H18O5S — CID 15278551

IUPAC5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid
SMILESCCCOC1CCS(=O)(=O)c2ccc(C(=O)O)c(C)c21
InChIInChI=1S/C14H18O5S/c1-3-7-19-11-6-8-20(17,18)12-5-4-10(14(15)16)9(2)13(11)12/h4-5,11H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyYBPUCOJJUKXALX-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.34
Rot. Bonds4

About 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid

5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid (PubChem CID 15278551) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid
PubChem CID15278551
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid
SMILESCCCOC1CCS(=O)(=O)c2ccc(C(=O)O)c(C)c21
InChIInChI=1S/C14H18O5S/c1-3-7-19-11-6-8-20(17,18)12-5-4-10(14(15)16)9(2)13(11)12/h4-5,11H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyYBPUCOJJUKXALX-UHFFFAOYSA-N
XLogP2.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid?
The IUPAC name of 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid (CID 15278551) is 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid.
What is the SMILES notation for 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid?
The canonical SMILES for 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid is CCCOC1CCS(=O)(=O)c2ccc(C(=O)O)c(C)c21.
What is the InChIKey of 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid?
The InChIKey is YBPUCOJJUKXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-7-19-11-6-8-20(17,18)12-5-4-10(14(15)16)9(2)13(11)12/h4-5,11H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid?
5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid is sourced from PubChem (CID 15278551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).