bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium

C27H30NO4S+ — CID 22290223

IUPACbis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium
SMILESc1ccc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)nc1
InChIInChI=1S/C27H30NO4S/c1-4-18-28-25(7-1)33(23-14-10-21(11-15-23)31-26-8-2-5-19-29-26)24-16-12-22(13-17-24)32-27-9-3-6-20-30-27/h1,4,7,10-18,26-27H,2-3,5-6,8-9,19-20H2/q+1
InChIKeyOHHDMBHECPYXLS-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.99
Rot. Bonds7

About bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium

bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium (PubChem CID 22290223) has the molecular formula C27H30NO4S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium.

Molecular Properties

Compound Namebis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium
PubChem CID22290223
Molecular FormulaC27H30NO4S+
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Namebis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium
SMILESc1ccc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)nc1
InChIInChI=1S/C27H30NO4S/c1-4-18-28-25(7-1)33(23-14-10-21(11-15-23)31-26-8-2-5-19-29-26)24-16-12-22(13-17-24)32-27-9-3-6-20-30-27/h1,4,7,10-18,26-27H,2-3,5-6,8-9,19-20H2/q+1
InChIKeyOHHDMBHECPYXLS-UHFFFAOYSA-N
XLogP5.99
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium?
The IUPAC name of bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium (CID 22290223) is bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium.
What is the SMILES notation for bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium?
The canonical SMILES for bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium is c1ccc([S+](c2ccc(OC3CCCCO3)cc2)c2ccc(OC3CCCCO3)cc2)nc1.
What is the InChIKey of bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium?
The InChIKey is OHHDMBHECPYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO4S/c1-4-18-28-25(7-1)33(23-14-10-21(11-15-23)31-26-8-2-5-19-29-26)24-16-12-22(13-17-24)32-27-9-3-6-20-30-27/h1,4,7,10-18,26-27H,2-3,5-6,8-9,19-20H2/q+1.
What are the key properties of bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium?
bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium has a molecular weight of 464.61 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(oxan-2-yloxy)phenyl]-pyridin-2-ylsulfanium is sourced from PubChem (CID 22290223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).