2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate

C16H18BF7S — CID 87942960

IUPAC2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
SMILESCCCc1ccc2cc(C3CCC3)[s+](C(F)(F)F)c2c1.F[B-](F)(F)F
InChIInChI=1S/C16H18F3S.BF4/c1-2-4-11-7-8-13-10-15(12-5-3-6-12)20(14(13)9-11)16(17,18)19;2-1(3,4)5/h7-10,12H,2-6H2,1H3;/q+1;-1
InChIKeyZUTYGPHPBPENPR-UHFFFAOYSA-N
MW386.19 g/mol
LogP7.59
Rot. Bonds3

About 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate

2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate (PubChem CID 87942960) has the molecular formula C16H18BF7S and a molecular weight of 386.19 g/mol. Its IUPAC name is 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
PubChem CID87942960
Molecular FormulaC16H18BF7S
Molecular Weight386.19 g/mol
Exact Mass386.11
IUPAC Name2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
SMILESCCCc1ccc2cc(C3CCC3)[s+](C(F)(F)F)c2c1.F[B-](F)(F)F
InChIInChI=1S/C16H18F3S.BF4/c1-2-4-11-7-8-13-10-15(12-5-3-6-12)20(14(13)9-11)16(17,18)19;2-1(3,4)5/h7-10,12H,2-6H2,1H3;/q+1;-1
InChIKeyZUTYGPHPBPENPR-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.19
LogP ≤ 57.59
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': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943344
2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943605
2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942812
2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943393
2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 157374877
6-chloro-2-cyclobutyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87942966
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
CID 162063528
6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87943157
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perbromate
CID 159323323
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 161167956
2-cyclohexyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943305
2-cyclopentyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943579

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The IUPAC name of 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate (CID 87942960) is 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate.
What is the SMILES notation for 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The canonical SMILES for 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate is CCCc1ccc2cc(C3CCC3)[s+](C(F)(F)F)c2c1.F[B-](F)(F)F.
What is the InChIKey of 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The InChIKey is ZUTYGPHPBPENPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3S.BF4/c1-2-4-11-7-8-13-10-15(12-5-3-6-12)20(14(13)9-11)16(17,18)19;2-1(3,4)5/h7-10,12H,2-6H2,1H3;/q+1;-1.
What are the key properties of 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate has a molecular weight of 386.19 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate is sourced from PubChem (CID 87942960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).