6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H15F3N2OS — CID 4597849

IUPAC6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC)n2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-3-23-12-7-5-11(6-8-12)15-9-14(17(18,19)20)13(10-21)16(22-15)24-4-2/h5-9H,3-4H2,1-2H3
InChIKeyRQLOBLXDXKDHLN-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.15
Rot. Bonds5

About 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4597849) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4597849
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Name6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC)n2)cc1
InChIInChI=1S/C17H15F3N2OS/c1-3-23-12-7-5-11(6-8-12)15-9-14(17(18,19)20)13(10-21)16(22-15)24-4-2/h5-9H,3-4H2,1-2H3
InChIKeyRQLOBLXDXKDHLN-UHFFFAOYSA-N
XLogP5.15
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4597849) is 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC)n2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RQLOBLXDXKDHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c1-3-23-12-7-5-11(6-8-12)15-9-14(17(18,19)20)13(10-21)16(22-15)24-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 352.38 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4597849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).