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

C16H20BrF3S — CID 87943393

IUPAC2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-]
InChIInChI=1S/C16H20F3S.BrH/c1-5-6-11-7-8-12-10-14(15(2,3)4)20(13(12)9-11)16(17,18)19;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHPTCJMSMDYIISW-UHFFFAOYSA-M
MW381.30 g/mol
LogP3.32
Rot. Bonds2

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

2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (PubChem CID 87943393) has the molecular formula C16H20BrF3S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.

Molecular Properties

Compound Name2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
PubChem CID87943393
Molecular FormulaC16H20BrF3S
Molecular Weight381.30 g/mol
Exact Mass380.04
IUPAC Name2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-]
InChIInChI=1S/C16H20F3S.BrH/c1-5-6-11-7-8-12-10-14(15(2,3)4)20(13(12)9-11)16(17,18)19;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyHPTCJMSMDYIISW-UHFFFAOYSA-M
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 162006045
2-ethyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromate
CID 157374877
2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87943513
2-cyclobutyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87942960
6-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium tetrafluoroborate
CID 87943157
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
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-tert-butyl-1-fluoro-4-propylbenzene
CID 139403848
2-butyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
CID 87942892
2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium cyanide
CID 87942939

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The IUPAC name of 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (CID 87943393) is 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.
What is the SMILES notation for 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The canonical SMILES for 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is CCCc1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-].
What is the InChIKey of 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The InChIKey is HPTCJMSMDYIISW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F3S.BrH/c1-5-6-11-7-8-12-10-14(15(2,3)4)20(13(12)9-11)16(17,18)19;/h7-10H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide has a molecular weight of 381.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is sourced from PubChem (CID 87943393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).