5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

C16H20F3S+ — CID 87943923

IUPAC5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESCCCc1cc2cc(C(C)(C)C)ccc2[s+]1C(F)(F)F
InChIInChI=1S/C16H20F3S/c1-5-6-13-10-11-9-12(15(2,3)4)7-8-14(11)20(13)16(17,18)19/h7-10H,5-6H2,1-4H3/q+1
InChIKeyZIDFKTHXBHWOOC-UHFFFAOYSA-N
MW301.40 g/mol
LogP6.32
Rot. Bonds2

About 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (PubChem CID 87943923) has the molecular formula C16H20F3S+ and a molecular weight of 301.40 g/mol. Its IUPAC name is 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
PubChem CID87943923
Molecular FormulaC16H20F3S+
Molecular Weight301.40 g/mol
Exact Mass301.12
IUPAC Name5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESCCCc1cc2cc(C(C)(C)C)ccc2[s+]1C(F)(F)F
InChIInChI=1S/C16H20F3S/c1-5-6-13-10-11-9-12(15(2,3)4)7-8-14(11)20(13)16(17,18)19/h7-10H,5-6H2,1-4H3/q+1
InChIKeyZIDFKTHXBHWOOC-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.40
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The IUPAC name of 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (CID 87943923) is 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The canonical SMILES for 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is CCCc1cc2cc(C(C)(C)C)ccc2[s+]1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The InChIKey is ZIDFKTHXBHWOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3S/c1-5-6-13-10-11-9-12(15(2,3)4)7-8-14(11)20(13)16(17,18)19/h7-10H,5-6H2,1-4H3/q+1.
What are the key properties of 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium has a molecular weight of 301.40 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-propyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 87943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).