2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid

C7H6FNO2S — CID 74891355

IUPAC2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid
SMILESCSC1=C(C(=NC=C1)F)C(=O)O
InChIInChI=1S/C7H6FNO2S/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyLOAJHEBNDLTYTE-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.30
Rot. Bonds2

About 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid

2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 74891355) has the molecular formula C7H6FNO2S and a molecular weight of 187.19 g/mol. Its IUPAC name is 2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid
PubChem CID74891355
Molecular FormulaC7H6FNO2S
Molecular Weight187.19 g/mol
Exact Mass187.01
IUPAC Name2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid
SMILESCSC1=C(C(=NC=C1)F)C(=O)O
InChIInChI=1S/C7H6FNO2S/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyLOAJHEBNDLTYTE-UHFFFAOYSA-N
XLogP1.30
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity179

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid (CID 74891355) is 2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid is CSC1=C(C(=NC=C1)F)C(=O)O.
What is the InChIKey of 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is LOAJHEBNDLTYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2S/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid?
2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Fluoro-4-(methylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 74891355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).