2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine

C34H39F3N2OS — CID 160793977

IUPAC2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
SMILESCSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C17H18F3NO.C17H21NS/c1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4/h5-10H,1-4H3;6-11H,1-5H3
InChIKeySCEPLMFFFKGCIR-UHFFFAOYSA-N
MW580.76 g/mol
LogP10.33
Rot. Bonds4

About 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine

2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine (PubChem CID 160793977) has the molecular formula C34H39F3N2OS and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
PubChem CID160793977
Molecular FormulaC34H39F3N2OS
Molecular Weight580.76 g/mol
Exact Mass580.27
IUPAC Name2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
SMILESCSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1
InChIInChI=1S/C17H18F3NO.C17H21NS/c1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4/h5-10H,1-4H3;6-11H,1-5H3
InChIKeySCEPLMFFFKGCIR-UHFFFAOYSA-N
XLogP10.33
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine (CID 160793977) is 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine is CSc1ccc(C)c(-c2cccc(C(C)(C)C)n2)c1.Cc1ccc(OC(F)(F)F)cc1-c1cccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is SCEPLMFFFKGCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO.C17H21NS/c1-11-8-9-12(22-17(18,19)20)10-13(11)14-6-5-7-15(21-14)16(2,3)4;1-12-9-10-13(19-5)11-14(12)15-7-6-8-16(18-15)17(2,3)4/h5-10H,1-4H3;6-11H,1-5H3.
What are the key properties of 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine?
2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 580.76 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(2-methyl-5-methylsulfanylphenyl)pyridine;2-tert-butyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 160793977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).