4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid

C9H13FO2S — CID 163528051

IUPAC4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid
SMILESCCC1=CSC(C(=O)O)C1C(C)F
InChIInChI=1S/C9H13FO2S/c1-3-6-4-13-8(9(11)12)7(6)5(2)10/h4-5,7-8H,3H2,1-2H3,(H,11,12)
InChIKeyDQNATNBYGGEFBT-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.45
Rot. Bonds3

About 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid

4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 163528051) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID163528051
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid
SMILESCCC1=CSC(C(=O)O)C1C(C)F
InChIInChI=1S/C9H13FO2S/c1-3-6-4-13-8(9(11)12)7(6)5(2)10/h4-5,7-8H,3H2,1-2H3,(H,11,12)
InChIKeyDQNATNBYGGEFBT-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-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 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid (CID 163528051) is 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid is CCC1=CSC(C(=O)O)C1C(C)F.
What is the InChIKey of 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is DQNATNBYGGEFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-3-6-4-13-8(9(11)12)7(6)5(2)10/h4-5,7-8H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid?
4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(1-fluoroethyl)-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 163528051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).