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

C12H10F3S+ — CID 46183784

IUPAC2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(C2CC2)cc2ccccc21
InChIInChI=1S/C12H10F3S/c13-12(14,15)16-10-4-2-1-3-9(10)7-11(16)8-5-6-8/h1-4,7-8H,5-6H2/q+1
InChIKeyZBBNMJKNODZONK-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.94
Rot. Bonds1

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

2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (PubChem CID 46183784) has the molecular formula C12H10F3S+ and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
PubChem CID46183784
Molecular FormulaC12H10F3S+
Molecular Weight243.27 g/mol
Exact Mass243.04
IUPAC Name2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(C2CC2)cc2ccccc21
InChIInChI=1S/C12H10F3S/c13-12(14,15)16-10-4-2-1-3-9(10)7-11(16)8-5-6-8/h1-4,7-8H,5-6H2/q+1
InChIKeyZBBNMJKNODZONK-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.94
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-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The IUPAC name of 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (CID 46183784) is 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The canonical SMILES for 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is FC(F)(F)[s+]1c(C2CC2)cc2ccccc21.
What is the InChIKey of 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The InChIKey is ZBBNMJKNODZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3S/c13-12(14,15)16-10-4-2-1-3-9(10)7-11(16)8-5-6-8/h1-4,7-8H,5-6H2/q+1.
What are the key properties of 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium has a molecular weight of 243.27 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 46183784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).