2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium

C13H13F4S+ — CID 87942981

IUPAC2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESCC(C)(C)c1cc2ccc(F)cc2[s+]1C(F)(F)F
InChIInChI=1S/C13H13F4S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17/h4-7H,1-3H3/q+1
InChIKeyPWKNRHPOCWBDLP-UHFFFAOYSA-N
MW277.31 g/mol
LogP5.50
Rot. Bonds

About 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium

2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium (PubChem CID 87942981) has the molecular formula C13H13F4S+ and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium
PubChem CID87942981
Molecular FormulaC13H13F4S+
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC Name2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESCC(C)(C)c1cc2ccc(F)cc2[s+]1C(F)(F)F
InChIInChI=1S/C13H13F4S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17/h4-7H,1-3H3/q+1
InChIKeyPWKNRHPOCWBDLP-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.31
LogP ≤ 55.50
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-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The IUPAC name of 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium (CID 87942981) is 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The canonical SMILES for 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium is CC(C)(C)c1cc2ccc(F)cc2[s+]1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The InChIKey is PWKNRHPOCWBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4S/c1-12(2,3)11-6-8-4-5-9(14)7-10(8)18(11)13(15,16)17/h4-7H,1-3H3/q+1.
What are the key properties of 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium?
2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium has a molecular weight of 277.31 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-fluoro-1-(trifluoromethyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 87942981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).