2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C15H13FN2S — CID 724579

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyVBZHPLSEDALYKV-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.00
Rot. Bonds3

About 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 724579) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID724579
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1
InChIInChI=1S/C15H13FN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKeyVBZHPLSEDALYKV-UHFFFAOYSA-N
XLogP4.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 724579) is 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is VBZHPLSEDALYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-10-7-11(2)18-15(14(10)8-17)19-9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 724579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).