6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate

C16H20BF7S — CID 87943157

IUPAC6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
SMILESCCCc1cc2ccc(C(C)(C)C)cc2[s+]1C(F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H20F3S.BF4/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)20(13)16(17,18)19;2-1(3,4)5/h7-10H,5-6H2,1-4H3;/q+1;-1
InChIKeyDKPNKQNDQRJMMF-UHFFFAOYSA-N
MW388.20 g/mol
LogP7.62
Rot. Bonds2

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

6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate (PubChem CID 87943157) has the molecular formula C16H20BF7S and a molecular weight of 388.20 g/mol. Its IUPAC name is 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate.

Molecular Properties

Compound Name6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
PubChem CID87943157
Molecular FormulaC16H20BF7S
Molecular Weight388.20 g/mol
Exact Mass388.13
IUPAC Name6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
SMILESCCCc1cc2ccc(C(C)(C)C)cc2[s+]1C(F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C16H20F3S.BF4/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)20(13)16(17,18)19;2-1(3,4)5/h7-10H,5-6H2,1-4H3;/q+1;-1
InChIKeyDKPNKQNDQRJMMF-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.20
LogP ≤ 57.62
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

6-tert-butyl-2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87942704
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
CID 87943923
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-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943393
2-heptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium chloride
CID 87943830
2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87942960
2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942892
2-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943215
2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943513
6-tert-butyl-1,2,3,4-tetrapropylnaphthalene
CID 101211334
2-cycloheptyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;trifluoromethanesulfonate
CID 87943605

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The IUPAC name of 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate (CID 87943157) is 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate.
What is the SMILES notation for 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The canonical SMILES for 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate is CCCc1cc2ccc(C(C)(C)C)cc2[s+]1C(F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
The InChIKey is DKPNKQNDQRJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3S.BF4/c1-5-6-13-9-11-7-8-12(15(2,3)4)10-14(11)20(13)16(17,18)19;2-1(3,4)5/h7-10H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate?
6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate has a molecular weight of 388.20 g/mol, XLogP of 7.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate is sourced from PubChem (CID 87943157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).