1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole

C11H9BO2S — CID 174580764

IUPAC1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(-c3cccs3)cc21
InChIInChI=1S/C11H9BO2S/c13-12-10-6-8(11-2-1-5-15-11)3-4-9(10)7-14-12/h1-6,13H,7H2
InChIKeyPXHKRLTYNDCHEK-UHFFFAOYSA-N
MW216.07 g/mol
LogP1.63
Rot. Bonds1

About 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole

1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (PubChem CID 174580764) has the molecular formula C11H9BO2S and a molecular weight of 216.07 g/mol. Its IUPAC name is 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
PubChem CID174580764
Molecular FormulaC11H9BO2S
Molecular Weight216.07 g/mol
Exact Mass216.04
IUPAC Name1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(-c3cccs3)cc21
InChIInChI=1S/C11H9BO2S/c13-12-10-6-8(11-2-1-5-15-11)3-4-9(10)7-14-12/h1-6,13H,7H2
InChIKeyPXHKRLTYNDCHEK-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
CID 140829415
2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole
CID 90460167
N-[1-amino-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[(5-thiophen-2-yl-2-pyridinyl)methyl]amino]-1-oxopropan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 163369769
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
2-(7-thiophen-2-ylnaphthalen-2-yl)thiophene
CID 824515
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
4,4,5,5-tetramethyl-2-(4-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 66520195
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
2-[7,8-dimethyl-5,10-bis(2,4,6-trimethylphenyl)boranthren-2-yl]thiophene
CID 102100974
5-thiophen-2-yl-1,3-dihydroindol-2-one
CID 16637508
4-thiophen-2-ylthiophen-2-ol
CID 154302711
6-thiophen-2-ylnaphthalen-2-ol
CID 10878866

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (CID 174580764) is 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is OB1OCc2ccc(-c3cccs3)cc21.
What is the InChIKey of 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The InChIKey is PXHKRLTYNDCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BO2S/c13-12-10-6-8(11-2-1-5-15-11)3-4-9(10)7-14-12/h1-6,13H,7H2.
What are the key properties of 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole has a molecular weight of 216.07 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 174580764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).