(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid

C11H19BO4S — CID 75492690

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1csc(CO)c1
InChIInChI=1S/C11H19BO4S/c1-10(2,14)11(3,4)16-12(15)8-5-9(6-13)17-7-8/h5,7,13-15H,6H2,1-4H3
InChIKeyJKHRNSPEQKXABG-UHFFFAOYSA-N
MW258.15 g/mol
LogP0.49
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid (PubChem CID 75492690) 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-(hydroxymethyl)thiophen-3-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid
PubChem CID75492690
Molecular FormulaC11H19BO4S
Molecular Weight258.15 g/mol
Exact Mass258.11
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1csc(CO)c1
InChIInChI=1S/C11H19BO4S/c1-10(2,14)11(3,4)16-12(15)8-5-9(6-13)17-7-8/h5,7,13-15H,6H2,1-4H3
InChIKeyJKHRNSPEQKXABG-UHFFFAOYSA-N
XLogP0.49
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 50.49
H-Bond Donors ≤ 53
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-(hydroxymethyl)thiophen-3-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid (CID 75492690) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1csc(CO)c1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid?
The InChIKey is JKHRNSPEQKXABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO4S/c1-10(2,14)11(3,4)16-12(15)8-5-9(6-13)17-7-8/h5,7,13-15H,6H2,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-(hydroxymethyl)thiophen-3-yl]borinic acid has a molecular weight of 258.15 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 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-(hydroxymethyl)thiophen-3-yl]borinic acid is sourced from PubChem (CID 75492690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).