2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C16H15FN2OS — CID 9103816

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCOc2ccccc2F)n1
InChIInChI=1S/C16H15FN2OS/c1-11-9-12(2)19-16(13(11)10-18)21-8-7-20-15-6-4-3-5-14(15)17/h3-6,9H,7-8H2,1-2H3
InChIKeyLQBSVGZNAYSOSJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.88
Rot. Bonds5

About 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 9103816) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID9103816
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCCOc2ccccc2F)n1
InChIInChI=1S/C16H15FN2OS/c1-11-9-12(2)19-16(13(11)10-18)21-8-7-20-15-6-4-3-5-14(15)17/h3-6,9H,7-8H2,1-2H3
InChIKeyLQBSVGZNAYSOSJ-UHFFFAOYSA-N
XLogP3.88
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 9103816) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCCOc2ccccc2F)n1.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is LQBSVGZNAYSOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-11-9-12(2)19-16(13(11)10-18)21-8-7-20-15-6-4-3-5-14(15)17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 302.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 9103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).