cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium

C18H20FS+ — CID 169012938

IUPACcyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium
SMILESFC1=CC=C([S+](C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C18H20FS/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-5,7,9-11,13,16H,2,6,8,12,14H2/q+1
InChIKeyUOYFZTRGISFDNA-UHFFFAOYSA-N
MW287.42 g/mol
LogP5.25
Rot. Bonds3

About cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium

cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium (PubChem CID 169012938) has the molecular formula C18H20FS+ and a molecular weight of 287.42 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium
PubChem CID169012938
Molecular FormulaC18H20FS+
Molecular Weight287.42 g/mol
Exact Mass287.13
IUPAC Namecyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium
SMILESFC1=CC=C([S+](C2=CCCC=C2)C2C=CC=CC2)CC1
InChIInChI=1S/C18H20FS/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-5,7,9-11,13,16H,2,6,8,12,14H2/q+1
InChIKeyUOYFZTRGISFDNA-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium (CID 169012938) is cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium is FC1=CC=C([S+](C2=CCCC=C2)C2C=CC=CC2)CC1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium?
The InChIKey is UOYFZTRGISFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FS/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-5,7,9-11,13,16H,2,6,8,12,14H2/q+1.
What are the key properties of cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium?
cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium has a molecular weight of 287.42 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-cyclohexa-2,4-dien-1-yl-(4-fluorocyclohexa-1,3-dien-1-yl)sulfanium is sourced from PubChem (CID 169012938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).