2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

C14H14F3S+ — CID 87942775

IUPAC2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21
InChIInChI=1S/C14H14F3S/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2/q+1
InChIKeyGOVROVHZWPESPT-UHFFFAOYSA-N
MW271.33 g/mol
LogP5.72
Rot. Bonds1

About 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (PubChem CID 87942775) has the molecular formula C14H14F3S+ and a molecular weight of 271.33 g/mol. Its IUPAC name is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
PubChem CID87942775
Molecular FormulaC14H14F3S+
Molecular Weight271.33 g/mol
Exact Mass271.08
IUPAC Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21
InChIInChI=1S/C14H14F3S/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2/q+1
InChIKeyGOVROVHZWPESPT-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.33
LogP ≤ 55.72
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 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The IUPAC name of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (CID 87942775) is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The canonical SMILES for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is FC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.
What is the InChIKey of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The InChIKey is GOVROVHZWPESPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3S/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10/h3-4,7-10H,1-2,5-6H2/q+1.
What are the key properties of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium has a molecular weight of 271.33 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 87942775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).