2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid

C9H8ClNO3S — CID 79326598

IUPAC2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(SC2COC2)c1
InChIInChI=1S/C9H8ClNO3S/c10-7-1-5(9(12)13)2-8(11-7)15-6-3-14-4-6/h1-2,6H,3-4H2,(H,12,13)
InChIKeyFZULSTPPEXUKKN-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.92
Rot. Bonds3

About 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid

2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid (PubChem CID 79326598) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
PubChem CID79326598
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(SC2COC2)c1
InChIInChI=1S/C9H8ClNO3S/c10-7-1-5(9(12)13)2-8(11-7)15-6-3-14-4-6/h1-2,6H,3-4H2,(H,12,13)
InChIKeyFZULSTPPEXUKKN-UHFFFAOYSA-N
XLogP1.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid (CID 79326598) is 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(SC2COC2)c1.
What is the InChIKey of 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
The InChIKey is FZULSTPPEXUKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-7-1-5(9(12)13)2-8(11-7)15-6-3-14-4-6/h1-2,6H,3-4H2,(H,12,13).
What are the key properties of 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid?
2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid has a molecular weight of 245.69 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 79326598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).