2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid

C13H18O4S — CID 107432277

IUPAC2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid
SMILESCCC1(C)CC(O)(c2sccc2C(=O)O)CCO1
InChIInChI=1S/C13H18O4S/c1-3-12(2)8-13(16,5-6-17-12)10-9(11(14)15)4-7-18-10/h4,7,16H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyTZRNWMWYDLCYOK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.61
Rot. Bonds3

About 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid

2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid (PubChem CID 107432277) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid
PubChem CID107432277
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid
SMILESCCC1(C)CC(O)(c2sccc2C(=O)O)CCO1
InChIInChI=1S/C13H18O4S/c1-3-12(2)8-13(16,5-6-17-12)10-9(11(14)15)4-7-18-10/h4,7,16H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyTZRNWMWYDLCYOK-UHFFFAOYSA-N
XLogP2.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid (CID 107432277) is 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid is CCC1(C)CC(O)(c2sccc2C(=O)O)CCO1.
What is the InChIKey of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid?
The InChIKey is TZRNWMWYDLCYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-12(2)8-13(16,5-6-17-12)10-9(11(14)15)4-7-18-10/h4,7,16H,3,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid?
2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid has a molecular weight of 270.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)thiophene-3-carboxylic acid is sourced from PubChem (CID 107432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).