5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole

C11H7BCl2O2S — CID 140829460

IUPAC5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3ccsc3Cl)cc21
InChIInChI=1S/C11H7BCl2O2S/c13-10-3-6-5-16-12(15)9(6)4-8(10)7-1-2-17-11(7)14/h1-4,15H,5H2
InChIKeyCJXQVCLOVRHGFN-UHFFFAOYSA-N
MW284.96 g/mol
LogP2.94
Rot. Bonds1

About 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole

5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 140829460) has the molecular formula C11H7BCl2O2S and a molecular weight of 284.96 g/mol. Its IUPAC name is 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID140829460
Molecular FormulaC11H7BCl2O2S
Molecular Weight284.96 g/mol
Exact Mass283.96
IUPAC Name5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3ccsc3Cl)cc21
InChIInChI=1S/C11H7BCl2O2S/c13-10-3-6-5-16-12(15)9(6)4-8(10)7-1-2-17-11(7)14/h1-4,15H,5H2
InChIKeyCJXQVCLOVRHGFN-UHFFFAOYSA-N
XLogP2.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.96
LogP ≤ 52.94
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
5-chloro-6-(furan-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829438
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829353
2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
CID 140829402
3-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-(trifluoromethyl)pyridine
CID 140829444
N-[2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-fluorophenyl]acetamide
CID 140829370
4-[5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-pyridinyl]morpholine
CID 140829386
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
5-chloro-6-(2-cyclopropylethyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 161346504
5-fluoro-1-hydroxy-6-phenyl-3H-2,1-benzoxaborole
CID 140829359
5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142602015
6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-amine
CID 130120860

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole (CID 140829460) is 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2cc(Cl)c(-c3ccsc3Cl)cc21.
What is the InChIKey of 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is CJXQVCLOVRHGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BCl2O2S/c13-10-3-6-5-16-12(15)9(6)4-8(10)7-1-2-17-11(7)14/h1-4,15H,5H2.
What are the key properties of 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole?
5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 284.96 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).