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

C11H8BClO2S — CID 140829415

IUPAC5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3cccs3)cc21
InChIInChI=1S/C11H8BClO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2
InChIKeyZFGHEBWKXGNCHD-UHFFFAOYSA-N
MW250.52 g/mol
LogP2.29
Rot. Bonds1

About 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole

5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (PubChem CID 140829415) has the molecular formula C11H8BClO2S and a molecular weight of 250.52 g/mol. Its IUPAC name is 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
PubChem CID140829415
Molecular FormulaC11H8BClO2S
Molecular Weight250.52 g/mol
Exact Mass250.00
IUPAC Name5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
SMILESOB1OCc2cc(Cl)c(-c3cccs3)cc21
InChIInChI=1S/C11H8BClO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2
InChIKeyZFGHEBWKXGNCHD-UHFFFAOYSA-N
XLogP2.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.52
LogP ≤ 52.29
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

6-(2-chlorothiophen-3-yl)-5-fluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 140829398
5-fluoro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole
CID 140829449
5-fluoro-1-hydroxy-6-thiophen-3-yl-3H-2,1-benzoxaborole
CID 140829462
Benzenemethanol, 2-chloro-4-(2-thienyl)-, 1-methanesulfonate
CID 22388234
2-Chloro-4-(2-thienyl)benzenemethanol
CID 53744880
6-(benzenesulfonylmethyl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
CID 58413769
(3-(3-Chlorobenzyl)thiophen-2-yl)methanol
CID 118628615
(4-(3-Chlorobenzyl)thiophen-2-yl)methanol
CID 118628658
3-[(3-Chlorophenyl)methyl]-2-(methoxymethyl)thiophene
CID 118628722
[2-[(3-Chlorophenyl)methyl]thiophen-3-yl]methanol
CID 129253767
6-(3-bromothiophen-2-yl)-5-chloro-1-hydroxy-3H-2,1-benzoxaborole
CID 140829383
5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)thiophene-3-carbaldehyde
CID 140829388

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole (CID 140829415) is 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is OB1OCc2cc(Cl)c(-c3cccs3)cc21.
What is the InChIKey of 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
The InChIKey is ZFGHEBWKXGNCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BClO2S/c13-10-4-7-6-15-12(14)9(7)5-8(10)11-2-1-3-16-11/h1-5,14H,6H2.
What are the key properties of 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole?
5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole has a molecular weight of 250.52 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-hydroxy-6-thiophen-2-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).