[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium

C25H26FOS+ — CID 170523471

IUPAC[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESCCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1
InChIInChI=1S/C25H26FOS/c1-2-25(17-9-10-18-25)27-24-16-15-22(19-23(24)26)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-16,19H,2,9-10,17-18H2,1H3/q+1
InChIKeyYYRUTMLVLAQNSK-UHFFFAOYSA-N
MW393.55 g/mol
LogP7.02
Rot. Bonds6

About [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium

[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium (PubChem CID 170523471) has the molecular formula C25H26FOS+ and a molecular weight of 393.55 g/mol. Its IUPAC name is [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
PubChem CID170523471
Molecular FormulaC25H26FOS+
Molecular Weight393.55 g/mol
Exact Mass393.17
IUPAC Name[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium
SMILESCCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1
InChIInChI=1S/C25H26FOS/c1-2-25(17-9-10-18-25)27-24-16-15-22(19-23(24)26)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-16,19H,2,9-10,17-18H2,1H3/q+1
InChIKeyYYRUTMLVLAQNSK-UHFFFAOYSA-N
XLogP7.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium (CID 170523471) is [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium is CCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2F)CCCC1.
What is the InChIKey of [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is YYRUTMLVLAQNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FOS/c1-2-25(17-9-10-18-25)27-24-16-15-22(19-23(24)26)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-16,19H,2,9-10,17-18H2,1H3/q+1.
What are the key properties of [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium?
[4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 393.55 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylcyclopentyl)oxy-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 170523471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).