2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium

C10H5F3S — CID 102326512

IUPAC2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium
SMILESFC(F)(F)/[C-]=C1/C=c2ccccc2=[S+]1
InChIInChI=1S/C10H5F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-5H
InChIKeyYSQNGYHEYSZZNU-UHFFFAOYSA-N
MW214.21 g/mol
LogP2.06
Rot. Bonds

About 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium

2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium (PubChem CID 102326512) has the molecular formula C10H5F3S and a molecular weight of 214.21 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium
PubChem CID102326512
Molecular FormulaC10H5F3S
Molecular Weight214.21 g/mol
Exact Mass214.01
IUPAC Name2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium
SMILESFC(F)(F)/[C-]=C1/C=c2ccccc2=[S+]1
InChIInChI=1S/C10H5F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-5H
InChIKeyYSQNGYHEYSZZNU-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium?
The IUPAC name of 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium (CID 102326512) is 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium.
What is the SMILES notation for 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium?
The canonical SMILES for 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium is FC(F)(F)/[C-]=C1/C=c2ccccc2=[S+]1.
What is the InChIKey of 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium?
The InChIKey is YSQNGYHEYSZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-5H.
What are the key properties of 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium?
2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium has a molecular weight of 214.21 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium is sourced from PubChem (CID 102326512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).