1-(4-tert-butylphenyl)-1-benzothiophen-1-ium

C18H19S+ — CID 59427031

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C18H19S/c1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-13H,1-3H3/q+1
InChIKeyZLBOLXJMNLECHM-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.88
Rot. Bonds1

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium (PubChem CID 59427031) has the molecular formula C18H19S+ and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
PubChem CID59427031
Molecular FormulaC18H19S+
Molecular Weight267.42 g/mol
Exact Mass267.12
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
SMILESCC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1
InChIInChI=1S/C18H19S/c1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-13H,1-3H3/q+1
InChIKeyZLBOLXJMNLECHM-UHFFFAOYSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.88
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 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium?
The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium (CID 59427031) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium is CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium?
The InChIKey is ZLBOLXJMNLECHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19S/c1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19/h4-13H,1-3H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium has a molecular weight of 267.42 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 59427031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).