2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile

C17H14FNOS — CID 134907724

IUPAC2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile
SMILESCSc1ccc(CC(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNOS/c1-21-15-8-2-12(3-9-15)10-17(20)16(11-19)13-4-6-14(18)7-5-13/h2-9,16H,10H2,1H3
InChIKeyJLJXIWISNWCBAX-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.97
Rot. Bonds5

About 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile

2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile (PubChem CID 134907724) has the molecular formula C17H14FNOS and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile
PubChem CID134907724
Molecular FormulaC17H14FNOS
Molecular Weight299.37 g/mol
Exact Mass299.08
IUPAC Name2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile
SMILESCSc1ccc(CC(=O)C(C#N)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNOS/c1-21-15-8-2-12(3-9-15)10-17(20)16(11-19)13-4-6-14(18)7-5-13/h2-9,16H,10H2,1H3
InChIKeyJLJXIWISNWCBAX-UHFFFAOYSA-N
XLogP3.97
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile?
The IUPAC name of 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile (CID 134907724) is 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile?
The canonical SMILES for 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile is CSc1ccc(CC(=O)C(C#N)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile?
The InChIKey is JLJXIWISNWCBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNOS/c1-21-15-8-2-12(3-9-15)10-17(20)16(11-19)13-4-6-14(18)7-5-13/h2-9,16H,10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile?
2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile has a molecular weight of 299.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 134907724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).