bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium

C25H30NO2S+ — CID 23373964

IUPACbis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H30NO2S/c1-24(2,3)27-19-7-11-21(12-8-19)29(23-15-17-26-18-16-23)22-13-9-20(10-14-22)28-25(4,5)6/h7-18H,1-6H3/q+1
InChIKeyXKPRJAGDPYABCD-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.53
Rot. Bonds5

About bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium (PubChem CID 23373964) has the molecular formula C25H30NO2S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
PubChem CID23373964
Molecular FormulaC25H30NO2S+
Molecular Weight408.59 g/mol
Exact Mass408.20
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium
SMILESCC(C)(C)Oc1ccc([S+](c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H30NO2S/c1-24(2,3)27-19-7-11-21(12-8-19)29(23-15-17-26-18-16-23)22-13-9-20(10-14-22)28-25(4,5)6/h7-18H,1-6H3/q+1
InChIKeyXKPRJAGDPYABCD-UHFFFAOYSA-N
XLogP6.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
CID 22290204
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
N-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyridin-4-amine
CID 82535722
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
CID 22290221
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
4-benzylbenzenesulfonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 18469762
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]pyrimidine
CID 165349057
4-[(2-methylpropan-2-yl)oxy]phenol
CID 2773621
bis(4-hydroxyphenyl)-phenylsulfanium;(4-cyclopentyloxyphenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158702887

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium (CID 23373964) is bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium is CC(C)(C)Oc1ccc([S+](c2ccncc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium?
The InChIKey is XKPRJAGDPYABCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30NO2S/c1-24(2,3)27-19-7-11-21(12-8-19)29(23-15-17-26-18-16-23)22-13-9-20(10-14-22)28-25(4,5)6/h7-18H,1-6H3/q+1.
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium?
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium has a molecular weight of 408.59 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-pyridin-4-ylsulfanium is sourced from PubChem (CID 23373964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).