2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile

C14H11FN2S — CID 102924863

IUPAC2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1cc(C)nc(Sc2ccc(F)cc2C#N)c1
InChIInChI=1S/C14H11FN2S/c1-9-5-10(2)17-14(6-9)18-13-4-3-12(15)7-11(13)8-16/h3-7H,1-2H3
InChIKeyFIFCGCGCKGPLPH-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.86
Rot. Bonds2

About 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile

2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile (PubChem CID 102924863) has the molecular formula C14H11FN2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile
PubChem CID102924863
Molecular FormulaC14H11FN2S
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile
SMILESCc1cc(C)nc(Sc2ccc(F)cc2C#N)c1
InChIInChI=1S/C14H11FN2S/c1-9-5-10(2)17-14(6-9)18-13-4-3-12(15)7-11(13)8-16/h3-7H,1-2H3
InChIKeyFIFCGCGCKGPLPH-UHFFFAOYSA-N
XLogP3.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile (CID 102924863) is 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile is Cc1cc(C)nc(Sc2ccc(F)cc2C#N)c1.
What is the InChIKey of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile?
The InChIKey is FIFCGCGCKGPLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2S/c1-9-5-10(2)17-14(6-9)18-13-4-3-12(15)7-11(13)8-16/h3-7H,1-2H3.
What are the key properties of 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile?
2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile has a molecular weight of 258.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-fluorobenzonitrile is sourced from PubChem (CID 102924863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).