2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid

C11H12O4S — CID 107432346

IUPAC2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid
SMILESO=C1CCC(O)(c2sccc2C(=O)O)CC1
InChIInChI=1S/C11H12O4S/c12-7-1-4-11(15,5-2-7)9-8(10(13)14)3-6-16-9/h3,6,15H,1-2,4-5H2,(H,13,14)
InChIKeyLBYKILDSDCFZIL-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.78
Rot. Bonds2

About 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid

2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid (PubChem CID 107432346) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid
PubChem CID107432346
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid
SMILESO=C1CCC(O)(c2sccc2C(=O)O)CC1
InChIInChI=1S/C11H12O4S/c12-7-1-4-11(15,5-2-7)9-8(10(13)14)3-6-16-9/h3,6,15H,1-2,4-5H2,(H,13,14)
InChIKeyLBYKILDSDCFZIL-UHFFFAOYSA-N
XLogP1.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid (CID 107432346) is 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid is O=C1CCC(O)(c2sccc2C(=O)O)CC1.
What is the InChIKey of 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid?
The InChIKey is LBYKILDSDCFZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c12-7-1-4-11(15,5-2-7)9-8(10(13)14)3-6-16-9/h3,6,15H,1-2,4-5H2,(H,13,14).
What are the key properties of 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid?
2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid has a molecular weight of 240.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-oxocyclohexyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 107432346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).