3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid

C11H12F2O3S — CID 63099819

IUPAC3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
SMILESCCOC(CSc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2O3S/c1-2-16-9(11(14)15)6-17-10-5-7(12)3-4-8(10)13/h3-5,9H,2,6H2,1H3,(H,14,15)
InChIKeyARRQLRFJOADZTM-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.55
Rot. Bonds6

About 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid

3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid (PubChem CID 63099819) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
PubChem CID63099819
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
SMILESCCOC(CSc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2O3S/c1-2-16-9(11(14)15)6-17-10-5-7(12)3-4-8(10)13/h3-5,9H,2,6H2,1H3,(H,14,15)
InChIKeyARRQLRFJOADZTM-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-3-(2-fluorophenyl)sulfanylpropanoic acid
CID 63099095
3-(2,5-difluorophenoxy)-2-ethoxypropanoic acid
CID 63272996
2-ethoxy-4-(4-fluorophenyl)sulfanylbutanoic acid
CID 63100133
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-(4-chloro-3-fluorophenoxy)-2-ethoxypropanoic acid
CID 82727545
2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
2-(2,5-difluorophenyl)sulfanylpentanoic acid
CID 83037818
1-(2,5-difluorophenyl)-2-ethoxy-2-phenylethanone
CID 116751709
2-(2,5-difluorophenyl)sulfanyl-1-(4-ethoxyphenyl)ethanamine
CID 64649061
2-ethoxy-4-(6-fluoro-2,3-dihydroindol-1-yl)butanoic acid
CID 103503737
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid (CID 63099819) is 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid is CCOC(CSc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The InChIKey is ARRQLRFJOADZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-2-16-9(11(14)15)6-17-10-5-7(12)3-4-8(10)13/h3-5,9H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid has a molecular weight of 262.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid is sourced from PubChem (CID 63099819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).