2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate

C15H17F3O2S — CID 87943483

IUPAC2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate
SMILESCC(=O)[O-].CC(C)Cc1cc2ccccc2[s+]1C(F)(F)F
InChIInChI=1S/C13H14F3S.C2H4O2/c1-9(2)7-11-8-10-5-3-4-6-12(10)17(11)13(14,15)16;1-2(3)4/h3-6,8-9H,7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyHBOBOSOAUUGMBR-UHFFFAOYSA-M
MW318.36 g/mol
LogP4.02
Rot. Bonds2

About 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate

2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate (PubChem CID 87943483) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate
PubChem CID87943483
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate
SMILESCC(=O)[O-].CC(C)Cc1cc2ccccc2[s+]1C(F)(F)F
InChIInChI=1S/C13H14F3S.C2H4O2/c1-9(2)7-11-8-10-5-3-4-6-12(10)17(11)13(14,15)16;1-2(3)4/h3-6,8-9H,7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyHBOBOSOAUUGMBR-UHFFFAOYSA-M
XLogP4.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate?
The IUPAC name of 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate (CID 87943483) is 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate.
What is the SMILES notation for 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate?
The canonical SMILES for 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate is CC(=O)[O-].CC(C)Cc1cc2ccccc2[s+]1C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate?
The InChIKey is HBOBOSOAUUGMBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F3S.C2H4O2/c1-9(2)7-11-8-10-5-3-4-6-12(10)17(11)13(14,15)16;1-2(3)4/h3-6,8-9H,7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate?
2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate has a molecular weight of 318.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(trifluoromethyl)-1-benzothiophen-1-ium acetate is sourced from PubChem (CID 87943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).