3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid

C11H12F2O3S — CID 55179562

IUPAC3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
SMILESCCOC(CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O3S/c1-2-16-10(11(14)15)6-17-7-3-4-8(12)9(13)5-7/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyBMXBURKJTKPUNV-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.55
Rot. Bonds6

About 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid

3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid (PubChem CID 55179562) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
PubChem CID55179562
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
SMILESCCOC(CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C11H12F2O3S/c1-2-16-10(11(14)15)6-17-7-3-4-8(12)9(13)5-7/h3-5,10H,2,6H2,1H3,(H,14,15)
InChIKeyBMXBURKJTKPUNV-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid (CID 55179562) is 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid is CCOC(CSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
The InChIKey is BMXBURKJTKPUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-2-16-10(11(14)15)6-17-7-3-4-8(12)9(13)5-7/h3-5,10H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid?
3-(3,4-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-(3,4-difluorophenyl)sulfanyl-2-ethoxypropanoic acid is sourced from PubChem (CID 55179562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).