1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium

C19H21S+ — CID 59427033

IUPAC1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium
SMILESCc1cc2ccccc2[s+]1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21S/c1-14-13-15-7-5-6-8-18(15)20(14)17-11-9-16(10-12-17)19(2,3)4/h5-13H,1-4H3/q+1
InChIKeyNTQBEPBGTCVMDZ-UHFFFAOYSA-N
MW281.44 g/mol
LogP6.18
Rot. Bonds1

About 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium

1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium (PubChem CID 59427033) has the molecular formula C19H21S+ and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium
PubChem CID59427033
Molecular FormulaC19H21S+
Molecular Weight281.44 g/mol
Exact Mass281.14
IUPAC Name1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium
SMILESCc1cc2ccccc2[s+]1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H21S/c1-14-13-15-7-5-6-8-18(15)20(14)17-11-9-16(10-12-17)19(2,3)4/h5-13H,1-4H3/q+1
InChIKeyNTQBEPBGTCVMDZ-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 56.18
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)-2-methyl-1-benzothiophen-1-ium?
The IUPAC name of 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium (CID 59427033) is 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium is Cc1cc2ccccc2[s+]1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium?
The InChIKey is NTQBEPBGTCVMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21S/c1-14-13-15-7-5-6-8-18(15)20(14)17-11-9-16(10-12-17)19(2,3)4/h5-13H,1-4H3/q+1.
What are the key properties of 1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium?
1-(4-tert-butylphenyl)-2-methyl-1-benzothiophen-1-ium has a molecular weight of 281.44 g/mol, XLogP of 6.18, 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)-2-methyl-1-benzothiophen-1-ium is sourced from PubChem (CID 59427033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).