3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid

C11H12O5S — CID 165449586

IUPAC3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)c(C(=O)O)s1
InChIInChI=1S/C11H12O5S/c12-10(13)8-5-7(9(17-8)11(14)15)6-1-3-16-4-2-6/h5-6H,1-4H2,(H,12,13)(H,14,15)
InChIKeyGGPQLILLPPCCKG-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.04
Rot. Bonds3

About 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid

3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid (PubChem CID 165449586) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid
PubChem CID165449586
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Name3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)c(C(=O)O)s1
InChIInChI=1S/C11H12O5S/c12-10(13)8-5-7(9(17-8)11(14)15)6-1-3-16-4-2-6/h5-6H,1-4H2,(H,12,13)(H,14,15)
InChIKeyGGPQLILLPPCCKG-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid?
The IUPAC name of 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid (CID 165449586) is 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid.
What is the SMILES notation for 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid?
The canonical SMILES for 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid is O=C(O)c1cc(C2CCOCC2)c(C(=O)O)s1.
What is the InChIKey of 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid?
The InChIKey is GGPQLILLPPCCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c12-10(13)8-5-7(9(17-8)11(14)15)6-1-3-16-4-2-6/h5-6H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid?
3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid has a molecular weight of 256.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)thiophene-2,5-dicarboxylic acid is sourced from PubChem (CID 165449586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).