2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine

C24H34FNO2S — CID 170067043

IUPAC2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine
SMILESCSc1cc(F)cc(OC(C)CCC(C)c2cccc(OC(C)CC(C)C)n2)c1
InChIInChI=1S/C24H34FNO2S/c1-16(2)12-19(5)28-24-9-7-8-23(26-24)17(3)10-11-18(4)27-21-13-20(25)14-22(15-21)29-6/h7-9,13-19H,10-12H2,1-6H3
InChIKeyUTNAFBUFBFVESV-UHFFFAOYSA-N
MW419.61 g/mol
LogP7.11
Rot. Bonds11

About 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine

2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine (PubChem CID 170067043) has the molecular formula C24H34FNO2S and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine.

Molecular Properties

Compound Name2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine
PubChem CID170067043
Molecular FormulaC24H34FNO2S
Molecular Weight419.61 g/mol
Exact Mass419.23
IUPAC Name2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine
SMILESCSc1cc(F)cc(OC(C)CCC(C)c2cccc(OC(C)CC(C)C)n2)c1
InChIInChI=1S/C24H34FNO2S/c1-16(2)12-19(5)28-24-9-7-8-23(26-24)17(3)10-11-18(4)27-21-13-20(25)14-22(15-21)29-6/h7-9,13-19H,10-12H2,1-6H3
InChIKeyUTNAFBUFBFVESV-UHFFFAOYSA-N
XLogP7.11
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine?
The IUPAC name of 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine (CID 170067043) is 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine.
What is the SMILES notation for 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine?
The canonical SMILES for 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine is CSc1cc(F)cc(OC(C)CCC(C)c2cccc(OC(C)CC(C)C)n2)c1.
What is the InChIKey of 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine?
The InChIKey is UTNAFBUFBFVESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FNO2S/c1-16(2)12-19(5)28-24-9-7-8-23(26-24)17(3)10-11-18(4)27-21-13-20(25)14-22(15-21)29-6/h7-9,13-19H,10-12H2,1-6H3.
What are the key properties of 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine?
2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine has a molecular weight of 419.61 g/mol, XLogP of 7.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluoro-5-methylsulfanylphenoxy)hexan-2-yl]-6-(4-methylpentan-2-yloxy)pyridine is sourced from PubChem (CID 170067043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).