5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine

C7H4ClFN2S — CID 164525812

IUPAC5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine
SMILESCc1nc(F)c(N=C=S)cc1Cl
InChIInChI=1S/C7H4ClFN2S/c1-4-5(8)2-6(10-3-12)7(9)11-4/h2H,1H3
InChIKeyAUFPYFUQGLJVMY-UHFFFAOYSA-N
MW202.64 g/mol
LogP2.92
Rot. Bonds1

About 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine

5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine (PubChem CID 164525812) has the molecular formula C7H4ClFN2S and a molecular weight of 202.64 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine
PubChem CID164525812
Molecular FormulaC7H4ClFN2S
Molecular Weight202.64 g/mol
Exact Mass201.98
IUPAC Name5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine
SMILESCc1nc(F)c(N=C=S)cc1Cl
InChIInChI=1S/C7H4ClFN2S/c1-4-5(8)2-6(10-3-12)7(9)11-4/h2H,1H3
InChIKeyAUFPYFUQGLJVMY-UHFFFAOYSA-N
XLogP2.92
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine?
The IUPAC name of 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine (CID 164525812) is 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine.
What is the SMILES notation for 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine?
The canonical SMILES for 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine is Cc1nc(F)c(N=C=S)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine?
The InChIKey is AUFPYFUQGLJVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN2S/c1-4-5(8)2-6(10-3-12)7(9)11-4/h2H,1H3.
What are the key properties of 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine?
5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine has a molecular weight of 202.64 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-isothiocyanato-6-methylpyridine is sourced from PubChem (CID 164525812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).