2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile

C16H14BrFN2S — CID 7491445

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc(Br)cc2F)c(C#N)c(C)c1C
InChIInChI=1S/C16H14BrFN2S/c1-9-10(2)14(7-19)16(20-11(9)3)21-8-12-4-5-13(17)6-15(12)18/h4-6H,8H2,1-3H3
InChIKeyZJXANONTVBMSRU-UHFFFAOYSA-N
MW365.27 g/mol
LogP5.07
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 7491445) has the molecular formula C16H14BrFN2S and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID7491445
Molecular FormulaC16H14BrFN2S
Molecular Weight365.27 g/mol
Exact Mass364.00
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc(Br)cc2F)c(C#N)c(C)c1C
InChIInChI=1S/C16H14BrFN2S/c1-9-10(2)14(7-19)16(20-11(9)3)21-8-12-4-5-13(17)6-15(12)18/h4-6H,8H2,1-3H3
InChIKeyZJXANONTVBMSRU-UHFFFAOYSA-N
XLogP5.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.27
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile (CID 7491445) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCc2ccc(Br)cc2F)c(C#N)c(C)c1C.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is ZJXANONTVBMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2S/c1-9-10(2)14(7-19)16(20-11(9)3)21-8-12-4-5-13(17)6-15(12)18/h4-6H,8H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 365.27 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 7491445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).