[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

C26H23O3S+ — CID 169051335

IUPAC[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H23O3S/c1-2-26(18-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h1,3-8,10-17H,9,18-20H2/q+1
InChIKeyUXRDCHWTOXIULA-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.26
Rot. Bonds7

About [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 169051335) has the molecular formula C26H23O3S+ and a molecular weight of 415.53 g/mol. Its IUPAC name is [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID169051335
Molecular FormulaC26H23O3S+
Molecular Weight415.53 g/mol
Exact Mass415.14
IUPAC Name[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESC#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCC1
InChIInChI=1S/C26H23O3S/c1-2-26(18-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h1,3-8,10-17H,9,18-20H2/q+1
InChIKeyUXRDCHWTOXIULA-UHFFFAOYSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
[4-[2-(1-adamantyloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 140821766
bis(3,5-difluorophenyl)-[4-[2-oxo-2-(1-prop-1-ynylcyclopentyl)oxyethoxy]phenyl]sulfanium
CID 169051545
[4-[2-oxo-2-[1-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017405
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
[4-[2-[[3-(methoxymethoxy)-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602076
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]cyclopent-2-en-1-yl]oxyethoxy]phenyl]-diphenylsulfanium
CID 169017508
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
[4-[2-[1-(2-cyclohexylethynyl)cyclopentyl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050669

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 169051335) is [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is C#CC1(OC(=O)COc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCC1.
What is the InChIKey of [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is UXRDCHWTOXIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O3S/c1-2-26(18-9-19-26)29-25(27)20-28-21-14-16-24(17-15-21)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h1,3-8,10-17H,9,18-20H2/q+1.
What are the key properties of [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 415.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-ethynylcyclobutyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 169051335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).