2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine

C12H8ClFN2O2S — CID 588851

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1
InChIInChI=1S/C12H8ClFN2O2S/c13-10-2-1-3-11(14)9(10)7-19-12-5-4-8(6-15-12)16(17)18/h1-6H,7H2
InChIKeyMEHJXMFLDAJZCT-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.07
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine (PubChem CID 588851) has the molecular formula C12H8ClFN2O2S and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine
PubChem CID588851
Molecular FormulaC12H8ClFN2O2S
Molecular Weight298.73 g/mol
Exact Mass298.00
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1
InChIInChI=1S/C12H8ClFN2O2S/c13-10-2-1-3-11(14)9(10)7-19-12-5-4-8(6-15-12)16(17)18/h1-6H,7H2
InChIKeyMEHJXMFLDAJZCT-UHFFFAOYSA-N
XLogP4.07
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine (CID 588851) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)nc1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine?
The InChIKey is MEHJXMFLDAJZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O2S/c13-10-2-1-3-11(14)9(10)7-19-12-5-4-8(6-15-12)16(17)18/h1-6H,7H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine has a molecular weight of 298.73 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-nitropyridine is sourced from PubChem (CID 588851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).