5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H11F3N2OS — CID 2321178

IUPAC5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(C(F)(F)F)c(C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C16H11F3N2OS/c1-2-23-15-11(9-20)8-12(14(21-15)16(17,18)19)13(22)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyULORNHCCYGYWKG-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.32
Rot. Bonds4

About 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile

5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2321178) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2321178
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(C(F)(F)F)c(C(=O)c2ccccc2)cc1C#N
InChIInChI=1S/C16H11F3N2OS/c1-2-23-15-11(9-20)8-12(14(21-15)16(17,18)19)13(22)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyULORNHCCYGYWKG-UHFFFAOYSA-N
XLogP4.32
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
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5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 2321178) is 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile is CCSc1nc(C(F)(F)F)c(C(=O)c2ccccc2)cc1C#N.
What is the InChIKey of 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ULORNHCCYGYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-2-23-15-11(9-20)8-12(14(21-15)16(17,18)19)13(22)10-6-4-3-5-7-10/h3-8H,2H2,1H3.
What are the key properties of 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 336.34 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-ethylsulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2321178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).