6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H15F3N2O2S2 — CID 1089932

IUPAC6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C17H15F3N2O2S2/c1-11-3-5-13(6-4-11)26(23,24)8-7-25-16-14(10-21)15(17(18,19)20)9-12(2)22-16/h3-6,9H,7-8H2,1-2H3
InChIKeyOTQOUYWUQIJRDI-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.15
Rot. Bonds5

About 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1089932) has the molecular formula C17H15F3N2O2S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1089932
Molecular FormulaC17H15F3N2O2S2
Molecular Weight400.45 g/mol
Exact Mass400.05
IUPAC Name6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C17H15F3N2O2S2/c1-11-3-5-13(6-4-11)26(23,24)8-7-25-16-14(10-21)15(17(18,19)20)9-12(2)22-16/h3-6,9H,7-8H2,1-2H3
InChIKeyOTQOUYWUQIJRDI-UHFFFAOYSA-N
XLogP4.15
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1089932) is 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OTQOUYWUQIJRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2S2/c1-11-3-5-13(6-4-11)26(23,24)8-7-25-16-14(10-21)15(17(18,19)20)9-12(2)22-16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 400.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1089932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).