11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol

C26H33N3OS — CID 101221225

IUPAC11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol
SMILESSCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C26H33N3OS/c31-19-13-7-5-3-1-2-4-6-12-18-30-22-20-25(23-14-8-10-16-27-23)29-26(21-22)24-15-9-11-17-28-24/h8-11,14-17,20-21,31H,1-7,12-13,18-19H2
InChIKeyVJVBKFTVKQJUIW-UHFFFAOYSA-N
MW435.64 g/mol
LogP7.03
Rot. Bonds14

About 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol

11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol (PubChem CID 101221225) has the molecular formula C26H33N3OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol.

Molecular Properties

Compound Name11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol
PubChem CID101221225
Molecular FormulaC26H33N3OS
Molecular Weight435.64 g/mol
Exact Mass435.23
IUPAC Name11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol
SMILESSCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIInChI=1S/C26H33N3OS/c31-19-13-7-5-3-1-2-4-6-12-18-30-22-20-25(23-14-8-10-16-27-23)29-26(21-22)24-15-9-11-17-28-24/h8-11,14-17,20-21,31H,1-7,12-13,18-19H2
InChIKeyVJVBKFTVKQJUIW-UHFFFAOYSA-N
XLogP7.03
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Caerulomycin A
CID 135514797
Caeurolomycin A
CID 159917
Caerulomycin
CID 135478684
Caerulomycinonitrile
CID 13586798
4,4'-Dimethoxy-2,2'-bipyridyl
CID 2733927
(E)-N-methoxy-1-(4-methoxy-6-pyridin-2-yl-2-pyridinyl)methanimine
CID 16128661
4-Methoxy-2-pyridin-2-yl-6-pyridin-3-ylpyridine
CID 162646387
1-Pentanamine, 5-([2,2':6',2''-terpyridin]-4'-yloxy)-
CID 11013075
Xofivgpuxalvcn-uhfffaoysa-
CID 11077609
4,4'-Diphenoxy-2,2'-bipyridine
CID 21259177
4,4'-dimethoxy-2,2'-bipyridine nickel (II) chloride
CID 24878702
4'-((4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)oxy)-2,2':6',2''-terpyridine
CID 172011955

Frequently Asked Questions

What is the IUPAC name of 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol?
The IUPAC name of 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol (CID 101221225) is 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol.
What is the SMILES notation for 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol?
The canonical SMILES for 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol is SCCCCCCCCCCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1.
What is the InChIKey of 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol?
The InChIKey is VJVBKFTVKQJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS/c31-19-13-7-5-3-1-2-4-6-12-18-30-22-20-25(23-14-8-10-16-27-23)29-26(21-22)24-15-9-11-17-28-24/h8-11,14-17,20-21,31H,1-7,12-13,18-19H2.
What are the key properties of 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol?
11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol has a molecular weight of 435.64 g/mol, XLogP of 7.03, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]undecane-1-thiol is sourced from PubChem (CID 101221225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).