2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate

C14H16BrF3O3S — CID 157374877

IUPAC2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESCCCc1ccc2cc(CC)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C14H16F3S.BrO3/c1-3-5-10-6-7-11-9-12(4-2)18(13(11)8-10)14(15,16)17;2-1(3)4/h6-9H,3-5H2,1-2H3;/q+1;-1
InChIKeyBKEZNRGZNXJBAI-UHFFFAOYSA-N
MW401.24 g/mol
LogP2.01
Rot. Bonds3

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

2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (PubChem CID 157374877) has the molecular formula C14H16BrF3O3S and a molecular weight of 401.24 g/mol. Its IUPAC name is 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.

Molecular Properties

Compound Name2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
PubChem CID157374877
Molecular FormulaC14H16BrF3O3S
Molecular Weight401.24 g/mol
Exact Mass400.00
IUPAC Name2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
SMILESCCCc1ccc2cc(CC)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-]
InChIInChI=1S/C14H16F3S.BrO3/c1-3-5-10-6-7-11-9-12(4-2)18(13(11)8-10)14(15,16)17;2-1(3)4/h6-9H,3-5H2,1-2H3;/q+1;-1
InChIKeyBKEZNRGZNXJBAI-UHFFFAOYSA-N
XLogP2.01
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 52.01
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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Related Compounds

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
6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87943157
2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87942960
2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943605
2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943344
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939
2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942892
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943176
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87943923
2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943830

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The IUPAC name of 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate (CID 157374877) is 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate.
What is the SMILES notation for 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The canonical SMILES for 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is CCCc1ccc2cc(CC)[s+](C(F)(F)F)c2c1.[O-][Br+2]([O-])[O-].
What is the InChIKey of 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
The InChIKey is BKEZNRGZNXJBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3S.BrO3/c1-3-5-10-6-7-11-9-12(4-2)18(13(11)8-10)14(15,16)17;2-1(3)4/h6-9H,3-5H2,1-2H3;/q+1;-1.
What are the key properties of 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate?
2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate has a molecular weight of 401.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate is sourced from PubChem (CID 157374877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).