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

C10H6F3S+ — CID 102326513

IUPAC2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium
SMILESFC(F)(F)C=C1C=c2ccccc2=[S+]1
InChIInChI=1S/C10H6F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-6H/q+1
InChIKeyMGHWQHPYVMAWQR-UHFFFAOYSA-N
MW215.22 g/mol
LogP2.26
Rot. Bonds

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

2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium (PubChem CID 102326513) has the molecular formula C10H6F3S+ and a molecular weight of 215.22 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 CID102326513
Molecular FormulaC10H6F3S+
Molecular Weight215.22 g/mol
Exact Mass215.01
IUPAC Name2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium
SMILESFC(F)(F)C=C1C=c2ccccc2=[S+]1
InChIInChI=1S/C10H6F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-6H/q+1
InChIKeyMGHWQHPYVMAWQR-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 102326513) 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=C1C=c2ccccc2=[S+]1.
What is the InChIKey of 2-(2,2,2-trifluoroethylidene)-1-benzothiophen-1-ium?
The InChIKey is MGHWQHPYVMAWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3S/c11-10(12,13)6-8-5-7-3-1-2-4-9(7)14-8/h1-6H/q+1.
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 215.22 g/mol, XLogP of 2.26, 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 102326513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).