6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H15F3N2O2S — CID 4778321

IUPAC6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H15F3N2O2S/c1-4-25-16-11(9-21)12(17(18,19)20)8-13(22-16)10-5-6-14(23-2)15(7-10)24-3/h5-8H,4H2,1-3H3
InChIKeyCXTWDBUIABSKTO-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.77
Rot. Bonds5

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

6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4778321) has the molecular formula C17H15F3N2O2S and a molecular weight of 368.38 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4778321
Molecular FormulaC17H15F3N2O2S
Molecular Weight368.38 g/mol
Exact Mass368.08
IUPAC Name6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H15F3N2O2S/c1-4-25-16-11(9-21)12(17(18,19)20)8-13(22-16)10-5-6-14(23-2)15(7-10)24-3/h5-8H,4H2,1-3H3
InChIKeyCXTWDBUIABSKTO-UHFFFAOYSA-N
XLogP4.77
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4778321) is 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CXTWDBUIABSKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S/c1-4-25-16-11(9-21)12(17(18,19)20)8-13(22-16)10-5-6-14(23-2)15(7-10)24-3/h5-8H,4H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 368.38 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4778321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).