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

C16H20BrF3S — CID 87943513

IUPAC2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCC(C)c1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-]
InChIInChI=1S/C16H20F3S.BrH/c1-10(2)11-6-7-12-9-14(15(3,4)5)20(13(12)8-11)16(17,18)19;/h6-10H,1-5H3;1H/q+1;/p-1
InChIKeyDOKGWTVLUAWFBT-UHFFFAOYSA-M
MW381.30 g/mol
LogP3.49
Rot. Bonds1

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

2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (PubChem CID 87943513) has the molecular formula C16H20BrF3S and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
PubChem CID87943513
Molecular FormulaC16H20BrF3S
Molecular Weight381.30 g/mol
Exact Mass380.04
IUPAC Name2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCC(C)c1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-]
InChIInChI=1S/C16H20F3S.BrH/c1-10(2)11-6-7-12-9-14(15(3,4)5)20(13(12)8-11)16(17,18)19;/h6-10H,1-5H3;1H/q+1;/p-1
InChIKeyDOKGWTVLUAWFBT-UHFFFAOYSA-M
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The IUPAC name of 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (CID 87943513) is 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.
What is the SMILES notation for 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The canonical SMILES for 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is CC(C)c1ccc2cc(C(C)(C)C)[s+](C(F)(F)F)c2c1.[Br-].
What is the InChIKey of 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The InChIKey is DOKGWTVLUAWFBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20F3S.BrH/c1-10(2)11-6-7-12-9-14(15(3,4)5)20(13(12)8-11)16(17,18)19;/h6-10H,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide has a molecular weight of 381.30 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is sourced from PubChem (CID 87943513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).