2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate

C15H18BrF3O3S — CID 162006045

IUPAC2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESCCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C15H18F3S.BrO3/c1-5-10-6-7-11-9-13(14(2,3)4)19(12(11)8-10)15(16,17)18;2-1(3)4/h6-9H,5H2,1-4H3;/q+1;-1
InChIKeyYSVSBMOEUOMYPW-UHFFFAOYSA-N
MW415.27 g/mol
LogP2.36
Rot. Bonds1

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

2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (PubChem CID 162006045) has the molecular formula C15H18BrF3O3S and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.

Molecular Properties

Compound Name2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
PubChem CID162006045
Molecular FormulaC15H18BrF3O3S
Molecular Weight415.27 g/mol
Exact Mass414.01
IUPAC Name2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESCCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C15H18F3S.BrO3/c1-5-10-6-7-11-9-13(14(2,3)4)19(12(11)8-10)15(16,17)18;2-1(3)4/h6-9H,5H2,1-4H3;/q+1;-1
InChIKeyYSVSBMOEUOMYPW-UHFFFAOYSA-N
XLogP2.36
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The IUPAC name of 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (CID 162006045) is 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.
What is the SMILES notation for 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The canonical SMILES for 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is CCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-].
What is the InChIKey of 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The InChIKey is YSVSBMOEUOMYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3S.BrO3/c1-5-10-6-7-11-9-13(14(2,3)4)19(12(11)8-10)15(16,17)18;2-1(3)4/h6-9H,5H2,1-4H3;/q+1;-1.
What are the key properties of 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate has a molecular weight of 415.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is sourced from PubChem (CID 162006045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).