2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine

C21H21NO3S — CID 22247723

IUPAC2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine
SMILESCCC(COc1ccc(SOc2ccccc2)cc1)Oc1ccccn1
InChIInChI=1S/C21H21NO3S/c1-2-17(24-21-10-6-7-15-22-21)16-23-18-11-13-20(14-12-18)26-25-19-8-4-3-5-9-19/h3-15,17H,2,16H2,1H3
InChIKeyFNXGBHDOQUMETL-UHFFFAOYSA-N
MW367.47 g/mol
LogP5.40
Rot. Bonds9

About 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine

2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine (PubChem CID 22247723) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine.

Molecular Properties

Compound Name2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine
PubChem CID22247723
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine
SMILESCCC(COc1ccc(SOc2ccccc2)cc1)Oc1ccccn1
InChIInChI=1S/C21H21NO3S/c1-2-17(24-21-10-6-7-15-22-21)16-23-18-11-13-20(14-12-18)26-25-19-8-4-3-5-9-19/h3-15,17H,2,16H2,1H3
InChIKeyFNXGBHDOQUMETL-UHFFFAOYSA-N
XLogP5.40
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(4-fluorophenoxy)phenoxy]butan-2-yloxy]pyridine
CID 22247739
2-pentan-3-yloxypyridine
CID 45091035
2-(1-phenoxypropan-2-yloxy)pyridine
CID 67893782
3-chloro-2-[1-(4-phenoxyphenoxy)butan-2-yloxy]pyridine
CID 22247711
octadecanoic acid;2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine
CID 175424671
2-[1-[4-(3-methoxyphenoxy)phenoxy]propan-2-yloxy]pyridine
CID 13386745
2-phosphorosooxybutoxybenzene
CID 175007950
2-pyridin-2-yloxypentanoic acid
CID 69474855
2-[2-(4-propan-2-yloxyphenoxy)ethoxy]pyridine
CID 15764663
ethane;2-phenoxypyridine
CID 90835857
1-chloro-4-phenylsulfanyloxybenzene
CID 150643936
1-phenoxybutan-2-yl N-propylcarbamate
CID 143240308

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine?
The IUPAC name of 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine (CID 22247723) is 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine.
What is the SMILES notation for 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine?
The canonical SMILES for 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine is CCC(COc1ccc(SOc2ccccc2)cc1)Oc1ccccn1.
What is the InChIKey of 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine?
The InChIKey is FNXGBHDOQUMETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-17(24-21-10-6-7-15-22-21)16-23-18-11-13-20(14-12-18)26-25-19-8-4-3-5-9-19/h3-15,17H,2,16H2,1H3.
What are the key properties of 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine?
2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine has a molecular weight of 367.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenoxysulfanylphenoxy)butan-2-yloxy]pyridine is sourced from PubChem (CID 22247723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).