4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid

C12H14F2O3S — CID 63098949

IUPAC4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid
SMILESCCOC(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F2O3S/c1-2-17-10(12(15)16)5-6-18-11-4-3-8(13)7-9(11)14/h3-4,7,10H,2,5-6H2,1H3,(H,15,16)
InChIKeyZVQNNEGUZAABHB-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.94
Rot. Bonds7

About 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid

4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid (PubChem CID 63098949) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid
PubChem CID63098949
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid
SMILESCCOC(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F2O3S/c1-2-17-10(12(15)16)5-6-18-11-4-3-8(13)7-9(11)14/h3-4,7,10H,2,5-6H2,1H3,(H,15,16)
InChIKeyZVQNNEGUZAABHB-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid (CID 63098949) is 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid is CCOC(CCSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid?
The InChIKey is ZVQNNEGUZAABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S/c1-2-17-10(12(15)16)5-6-18-11-4-3-8(13)7-9(11)14/h3-4,7,10H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid?
4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid has a molecular weight of 276.30 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-2-ethoxybutanoic acid is sourced from PubChem (CID 63098949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).