(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C11H17BO4S — CID 51358279

IUPAC(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C=O)s1
InChIInChI=1S/C11H17BO4S/c1-10(2,14)11(3,4)16-12(15)9-6-5-8(7-13)17-9/h5-7,14-15H,1-4H3
InChIKeyATMHKWGKJMVBSS-UHFFFAOYSA-N
MW256.13 g/mol
LogP0.81
Rot. Bonds5

About (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 51358279) has the molecular formula C11H17BO4S and a molecular weight of 256.13 g/mol. Its IUPAC name is (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID51358279
Molecular FormulaC11H17BO4S
Molecular Weight256.13 g/mol
Exact Mass256.09
IUPAC Name(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(C=O)s1
InChIInChI=1S/C11H17BO4S/c1-10(2,14)11(3,4)16-12(15)9-6-5-8(7-13)17-9/h5-7,14-15H,1-4H3
InChIKeyATMHKWGKJMVBSS-UHFFFAOYSA-N
XLogP0.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 51358279) is (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(C=O)s1.
What is the InChIKey of (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is ATMHKWGKJMVBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO4S/c1-10(2,14)11(3,4)16-12(15)9-6-5-8(7-13)17-9/h5-7,14-15H,1-4H3.
What are the key properties of (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 256.13 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formylthiophen-2-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 51358279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).