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

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Related Compounds

3-[(4-Fluorophenyl)thio]-2-hydroxy-2-methylpropanoic acid
CID 9813367
Methyl 2-hydroxy-2-methyl-3-(4-fluorophenylthio)-propionate
CID 21966928
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
(3R,4R,5S)-3-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methyloxolan-2-one
CID 46930652
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
(2-Hydroxy-3-phenylsulfanylpropyl) acetate
CID 13777299
3-(4-Fluorophenylthio)butyric acid
CID 43420671
4-[(4-Fluorophenyl)sulfanyl]butanoic acid
CID 2779336
Ethyl 3-[(4-fluorophenyl)thio]propanoate
CID 2781668
2-Acetoxy-2-methyl-3-(4-fluorophenylthio) propionic acid
CID 11701763
(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanoic acid
CID 11817076
2-(4-Fluorophenyl)sulfanylbutanoic acid
CID 17834509

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).