(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid

C11H19BO4S — CID 66730319

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid
SMILESCOc1ccc(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C11H19BO4S/c1-10(2,13)11(3,4)16-12(14)8-6-7-9(15-5)17-8/h6-7,13-14H,1-5H3
InChIKeyHDIYIDQYWMGFOH-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.01
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid (PubChem CID 66730319) has the molecular formula C11H19BO4S and a molecular weight of 258.15 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid
PubChem CID66730319
Molecular FormulaC11H19BO4S
Molecular Weight258.15 g/mol
Exact Mass258.11
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid
SMILESCOc1ccc(B(O)OC(C)(C)C(C)(C)O)s1
InChIInChI=1S/C11H19BO4S/c1-10(2,13)11(3,4)16-12(14)8-6-7-9(15-5)17-8/h6-7,13-14H,1-5H3
InChIKeyHDIYIDQYWMGFOH-UHFFFAOYSA-N
XLogP1.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid (CID 66730319) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid is COc1ccc(B(O)OC(C)(C)C(C)(C)O)s1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid?
The InChIKey is HDIYIDQYWMGFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO4S/c1-10(2,13)11(3,4)16-12(14)8-6-7-9(15-5)17-8/h6-7,13-14H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid has a molecular weight of 258.15 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxythiophen-2-yl)borinic acid is sourced from PubChem (CID 66730319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).