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

C18H18O3S — CID 886909

IUPAC3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide
SMILESCC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18O3S/c1-18(2,3)13-8-10-14(11-9-13)21-16-12-22(19,20)17-7-5-4-6-15(16)17/h4-12H,1-3H3
InChIKeyMZCJUXLIDBJJRG-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.15
Rot. Bonds2

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

3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide (PubChem CID 886909) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide
PubChem CID886909
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide
SMILESCC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H18O3S/c1-18(2,3)13-8-10-14(11-9-13)21-16-12-22(19,20)17-7-5-4-6-15(16)17/h4-12H,1-3H3
InChIKeyMZCJUXLIDBJJRG-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide (CID 886909) is 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide is CC(C)(C)c1ccc(OC2=CS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide?
The InChIKey is MZCJUXLIDBJJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-18(2,3)13-8-10-14(11-9-13)21-16-12-22(19,20)17-7-5-4-6-15(16)17/h4-12H,1-3H3.
What are the key properties of 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide?
3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide has a molecular weight of 314.41 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenoxy)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 886909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).