3-(4-tert-butylphenoxy)-1-benzothiophene

C18H18OS — CID 46228231

IUPAC3-(4-tert-butylphenoxy)-1-benzothiophene
SMILESCC(C)(C)c1ccc(Oc2csc3ccccc23)cc1
InChIInChI=1S/C18H18OS/c1-18(2,3)13-8-10-14(11-9-13)19-16-12-20-17-7-5-4-6-15(16)17/h4-12H,1-3H3
InChIKeyKHVIFDJIBBQWPA-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.99
Rot. Bonds2

About 3-(4-tert-butylphenoxy)-1-benzothiophene

3-(4-tert-butylphenoxy)-1-benzothiophene (PubChem CID 46228231) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-1-benzothiophene.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-1-benzothiophene
PubChem CID46228231
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name3-(4-tert-butylphenoxy)-1-benzothiophene
SMILESCC(C)(C)c1ccc(Oc2csc3ccccc23)cc1
InChIInChI=1S/C18H18OS/c1-18(2,3)13-8-10-14(11-9-13)19-16-12-20-17-7-5-4-6-15(16)17/h4-12H,1-3H3
InChIKeyKHVIFDJIBBQWPA-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-1-benzothiophene?
The IUPAC name of 3-(4-tert-butylphenoxy)-1-benzothiophene (CID 46228231) is 3-(4-tert-butylphenoxy)-1-benzothiophene.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-1-benzothiophene?
The canonical SMILES for 3-(4-tert-butylphenoxy)-1-benzothiophene is CC(C)(C)c1ccc(Oc2csc3ccccc23)cc1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-1-benzothiophene?
The InChIKey is KHVIFDJIBBQWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-18(2,3)13-8-10-14(11-9-13)19-16-12-20-17-7-5-4-6-15(16)17/h4-12H,1-3H3.
What are the key properties of 3-(4-tert-butylphenoxy)-1-benzothiophene?
3-(4-tert-butylphenoxy)-1-benzothiophene has a molecular weight of 282.41 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-1-benzothiophene is sourced from PubChem (CID 46228231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).