[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium

C23H27O3S+ — CID 163489484

IUPAC[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium
SMILESCOCCOCCOC1=CCC([S+](c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C23H27O3S/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,23H,15-19H2,1H3/q+1
InChIKeyCLJDCBXZBUXTTK-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.61
Rot. Bonds10

About [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium

[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium (PubChem CID 163489484) has the molecular formula C23H27O3S+ and a molecular weight of 383.53 g/mol. Its IUPAC name is [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium
PubChem CID163489484
Molecular FormulaC23H27O3S+
Molecular Weight383.53 g/mol
Exact Mass383.17
IUPAC Name[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium
SMILESCOCCOCCOC1=CCC([S+](c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C23H27O3S/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,23H,15-19H2,1H3/q+1
InChIKeyCLJDCBXZBUXTTK-UHFFFAOYSA-N
XLogP4.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium (CID 163489484) is [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium is COCCOCCOC1=CCC([S+](c2ccccc2)c2ccccc2)C=C1.
What is the InChIKey of [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium?
The InChIKey is CLJDCBXZBUXTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27O3S/c1-24-16-17-25-18-19-26-20-12-14-23(15-13-20)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-14,23H,15-19H2,1H3/q+1.
What are the key properties of [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium?
[4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium has a molecular weight of 383.53 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-2,4-dien-1-yl]-diphenylsulfanium is sourced from PubChem (CID 163489484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).