2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid

C14H12FNO2S — CID 172718870

IUPAC2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(-c2cccnc2F)cc1)C(=O)O
InChIInChI=1S/C14H12FNO2S/c1-9(14(17)18)19-11-6-4-10(5-7-11)12-3-2-8-16-13(12)15/h2-9H,1H3,(H,17,18)
InChIKeyGFQJQNKVULGCJY-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.45
Rot. Bonds4

About 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid

2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid (PubChem CID 172718870) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
PubChem CID172718870
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC Name2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccc(-c2cccnc2F)cc1)C(=O)O
InChIInChI=1S/C14H12FNO2S/c1-9(14(17)18)19-11-6-4-10(5-7-11)12-3-2-8-16-13(12)15/h2-9H,1H3,(H,17,18)
InChIKeyGFQJQNKVULGCJY-UHFFFAOYSA-N
XLogP3.45
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-cyclopentyloxy-3-pyridinyl)phenyl]sulfanylpropanoic acid
CID 141426986
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
CID 82045199
3-(4-bromophenyl)-2-fluoropyridine
CID 66862736
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
CID 142239085
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylpropanoic acid
CID 162172105
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
(2R)-N-(3-methyl-2-pyridinyl)-2-phenylsulfanylpropanamide
CID 39951954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid (CID 172718870) is 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccc(-c2cccnc2F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid?
The InChIKey is GFQJQNKVULGCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c1-9(14(17)18)19-11-6-4-10(5-7-11)12-3-2-8-16-13(12)15/h2-9H,1H3,(H,17,18).
What are the key properties of 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid?
2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-pyridinyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 172718870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).