1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole

C11H9BO2S — CID 164627328

IUPAC1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OC(c2cccs2)c2ccccc21
InChIInChI=1S/C11H9BO2S/c13-12-9-5-2-1-4-8(9)11(14-12)10-6-3-7-15-10/h1-7,11,13H
InChIKeyGCXLARMWTQLWFL-UHFFFAOYSA-N
MW216.07 g/mol
LogP1.56
Rot. Bonds1

About 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole

1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole (PubChem CID 164627328) has the molecular formula C11H9BO2S and a molecular weight of 216.07 g/mol. Its IUPAC name is 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole
PubChem CID164627328
Molecular FormulaC11H9BO2S
Molecular Weight216.07 g/mol
Exact Mass216.04
IUPAC Name1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OC(c2cccs2)c2ccccc21
InChIInChI=1S/C11H9BO2S/c13-12-9-5-2-1-4-8(9)11(14-12)10-6-3-7-15-10/h1-7,11,13H
InChIKeyGCXLARMWTQLWFL-UHFFFAOYSA-N
XLogP1.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole (CID 164627328) is 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole is OB1OC(c2cccs2)c2ccccc21.
What is the InChIKey of 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole?
The InChIKey is GCXLARMWTQLWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BO2S/c13-12-9-5-2-1-4-8(9)11(14-12)10-6-3-7-15-10/h1-7,11,13H.
What are the key properties of 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole?
1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole has a molecular weight of 216.07 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-thiophen-2-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 164627328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).