6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid

C12H9ClN2O2S — CID 62469621

IUPAC6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccnc(Cl)c2)nc1
InChIInChI=1S/C12H9ClN2O2S/c13-10-5-8(3-4-14-10)7-18-11-2-1-9(6-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyPQMUSKHEGAGJQE-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.12
Rot. Bonds4

About 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 62469621) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID62469621
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccnc(Cl)c2)nc1
InChIInChI=1S/C12H9ClN2O2S/c13-10-5-8(3-4-14-10)7-18-11-2-1-9(6-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyPQMUSKHEGAGJQE-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.12
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 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 62469621) is 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(SCc2ccnc(Cl)c2)nc1.
What is the InChIKey of 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is PQMUSKHEGAGJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-10-5-8(3-4-14-10)7-18-11-2-1-9(6-15-11)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 280.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 62469621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).