2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole

C13H11BO2S — CID 90460167

IUPAC2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole
SMILESOB1OCC(c2ccccc2)=C1c1cccs1
InChIInChI=1S/C13H11BO2S/c15-14-13(12-7-4-8-17-12)11(9-16-14)10-5-2-1-3-6-10/h1-8,15H,9H2
InChIKeyYJVSTPCKBRBWPQ-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.71
Rot. Bonds2

About 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole

2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole (PubChem CID 90460167) has the molecular formula C13H11BO2S and a molecular weight of 242.11 g/mol. Its IUPAC name is 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole.

Molecular Properties

Compound Name2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole
PubChem CID90460167
Molecular FormulaC13H11BO2S
Molecular Weight242.11 g/mol
Exact Mass242.06
IUPAC Name2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole
SMILESOB1OCC(c2ccccc2)=C1c1cccs1
InChIInChI=1S/C13H11BO2S/c15-14-13(12-7-4-8-17-12)11(9-16-14)10-5-2-1-3-6-10/h1-8,15H,9H2
InChIKeyYJVSTPCKBRBWPQ-UHFFFAOYSA-N
XLogP2.71
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
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 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole?
The IUPAC name of 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole (CID 90460167) is 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole.
What is the SMILES notation for 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole?
The canonical SMILES for 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole is OB1OCC(c2ccccc2)=C1c1cccs1.
What is the InChIKey of 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole?
The InChIKey is YJVSTPCKBRBWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BO2S/c15-14-13(12-7-4-8-17-12)11(9-16-14)10-5-2-1-3-6-10/h1-8,15H,9H2.
What are the key properties of 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole?
2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole has a molecular weight of 242.11 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenyl-3-thiophen-2-yl-5H-oxaborole is sourced from PubChem (CID 90460167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).