2-bromo-6-methylsulfanylpyridine-4-carbonitrile

C7H5BrN2S — CID 162523304

IUPAC2-bromo-6-methylsulfanylpyridine-4-carbonitrile
SMILESCSc1cc(C#N)cc(Br)n1
InChIInChI=1S/C7H5BrN2S/c1-11-7-3-5(4-9)2-6(8)10-7/h2-3H,1H3
InChIKeyUKLXSQIIBMMVIW-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.44
Rot. Bonds1

About 2-bromo-6-methylsulfanylpyridine-4-carbonitrile

2-bromo-6-methylsulfanylpyridine-4-carbonitrile (PubChem CID 162523304) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 2-bromo-6-methylsulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-methylsulfanylpyridine-4-carbonitrile
PubChem CID162523304
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name2-bromo-6-methylsulfanylpyridine-4-carbonitrile
SMILESCSc1cc(C#N)cc(Br)n1
InChIInChI=1S/C7H5BrN2S/c1-11-7-3-5(4-9)2-6(8)10-7/h2-3H,1H3
InChIKeyUKLXSQIIBMMVIW-UHFFFAOYSA-N
XLogP2.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-6-methylsulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-bromo-6-methylsulfanylpyridine-4-carbonitrile (CID 162523304) is 2-bromo-6-methylsulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-bromo-6-methylsulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-bromo-6-methylsulfanylpyridine-4-carbonitrile is CSc1cc(C#N)cc(Br)n1.
What is the InChIKey of 2-bromo-6-methylsulfanylpyridine-4-carbonitrile?
The InChIKey is UKLXSQIIBMMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c1-11-7-3-5(4-9)2-6(8)10-7/h2-3H,1H3.
What are the key properties of 2-bromo-6-methylsulfanylpyridine-4-carbonitrile?
2-bromo-6-methylsulfanylpyridine-4-carbonitrile has a molecular weight of 229.10 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methylsulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 162523304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).