2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

C15H18BrF3S — CID 87942892

IUPAC2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCCCc1cc2cc(CC)ccc2[s+]1C(F)(F)F.[Br-]
InChIInChI=1S/C15H18F3S.BrH/c1-3-5-6-13-10-12-9-11(4-2)7-8-14(12)19(13)15(16,17)18;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyPMGFTHDFRGTLDP-UHFFFAOYSA-M
MW367.27 g/mol
LogP2.97
Rot. Bonds4

About 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (PubChem CID 87942892) has the molecular formula C15H18BrF3S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.

Molecular Properties

Compound Name2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
PubChem CID87942892
Molecular FormulaC15H18BrF3S
Molecular Weight367.27 g/mol
Exact Mass366.03
IUPAC Name2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCCCc1cc2cc(CC)ccc2[s+]1C(F)(F)F.[Br-]
InChIInChI=1S/C15H18F3S.BrH/c1-3-5-6-13-10-12-9-11(4-2)7-8-14(12)19(13)15(16,17)18;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyPMGFTHDFRGTLDP-UHFFFAOYSA-M
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
CID 172784317
2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943830
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87943923
2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942812
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939
2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 157374877
2-butyl-4-methyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943159
6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87943157
6-tert-butyl-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87942704
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943393
2-tert-butyl-6-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 162006045

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The IUPAC name of 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (CID 87942892) is 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.
What is the SMILES notation for 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The canonical SMILES for 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is CCCCc1cc2cc(CC)ccc2[s+]1C(F)(F)F.[Br-].
What is the InChIKey of 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The InChIKey is PMGFTHDFRGTLDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F3S.BrH/c1-3-5-6-13-10-12-9-11(4-2)7-8-14(12)19(13)15(16,17)18;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide has a molecular weight of 367.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is sourced from PubChem (CID 87942892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).