3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole

C15H11BO2S — CID 23642213

IUPAC3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OC(c2cc3ccccc3s2)c2ccccc21
InChIInChI=1S/C15H11BO2S/c17-16-12-7-3-2-6-11(12)15(18-16)14-9-10-5-1-4-8-13(10)19-14/h1-9,15,17H
InChIKeyQYRKVDCSUJOJCG-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.71
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole

3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 23642213) has the molecular formula C15H11BO2S and a molecular weight of 266.13 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID23642213
Molecular FormulaC15H11BO2S
Molecular Weight266.13 g/mol
Exact Mass266.06
IUPAC Name3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OC(c2cc3ccccc3s2)c2ccccc21
InChIInChI=1S/C15H11BO2S/c17-16-12-7-3-2-6-11(12)15(18-16)14-9-10-5-1-4-8-13(10)19-14/h1-9,15,17H
InChIKeyQYRKVDCSUJOJCG-UHFFFAOYSA-N
XLogP2.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.71
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 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole (CID 23642213) is 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole is OB1OC(c2cc3ccccc3s2)c2ccccc21.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is QYRKVDCSUJOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BO2S/c17-16-12-7-3-2-6-11(12)15(18-16)14-9-10-5-1-4-8-13(10)19-14/h1-9,15,17H.
What are the key properties of 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole?
3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 266.13 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 23642213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).