2-(2,5-difluorophenyl)sulfanylpropanoic acid

C9H8F2O2S — CID 16772336

IUPAC2-(2,5-difluorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C9H8F2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
InChIKeyXPSOEFXOXMIAKJ-UHFFFAOYSA-N
MW218.22 g/mol
LogP2.53
Rot. Bonds3

About 2-(2,5-difluorophenyl)sulfanylpropanoic acid

2-(2,5-difluorophenyl)sulfanylpropanoic acid (PubChem CID 16772336) has the molecular formula C9H8F2O2S and a molecular weight of 218.22 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanylpropanoic acid
PubChem CID16772336
Molecular FormulaC9H8F2O2S
Molecular Weight218.22 g/mol
Exact Mass218.02
IUPAC Name2-(2,5-difluorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C9H8F2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13)
InChIKeyXPSOEFXOXMIAKJ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-difluorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43224877
(2S)-N-carbamoyl-2-(2,5-difluorophenyl)sulfanylpropanamide
CID 8870554
2-(2,5-difluorophenyl)sulfanylpentanoic acid
CID 83037818
2-(2,5-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43224881
(2R)-2-(2,5-difluorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 8870293
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(2,5-difluorophenyl)sulfanyl-3-methylbutanehydrazide
CID 55215053
(2S)-2-(2,5-difluorophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 9062922
1-[(2R)-2-(2,5-difluorophenyl)sulfanylpropanoyl]imidazolidin-2-one
CID 9062916
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
(2S)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 9046479
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanylpropanoic acid (CID 16772336) is 2-(2,5-difluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanylpropanoic acid is CC(Sc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanylpropanoic acid?
The InChIKey is XPSOEFXOXMIAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2S/c1-5(9(12)13)14-8-4-6(10)2-3-7(8)11/h2-5H,1H3,(H,12,13).
What are the key properties of 2-(2,5-difluorophenyl)sulfanylpropanoic acid?
2-(2,5-difluorophenyl)sulfanylpropanoic acid has a molecular weight of 218.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 16772336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).