2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid

C12H15FO3S — CID 63099096

IUPAC2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-16-10(12(14)15)7-8-17-11-6-4-3-5-9(11)13/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyKOFGFNLEBTXQPD-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.80
Rot. Bonds7

About 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid

2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid (PubChem CID 63099096) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid
PubChem CID63099096
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid
SMILESCCOC(CCSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H15FO3S/c1-2-16-10(12(14)15)7-8-17-11-6-4-3-5-9(11)13/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyKOFGFNLEBTXQPD-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic 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-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid (CID 63099096) is 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid is CCOC(CCSc1ccccc1F)C(=O)O.
What is the InChIKey of 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is KOFGFNLEBTXQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-2-16-10(12(14)15)7-8-17-11-6-4-3-5-9(11)13/h3-6,10H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid?
2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(2-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 63099096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).