2-benzyl-1-hydroxythieno[2,3-d]diazaborinine

C12H11BN2OS — CID 58343687

IUPAC2-benzyl-1-hydroxythieno[2,3-d]diazaborinine
SMILESOB1c2sccc2C=NN1Cc1ccccc1
InChIInChI=1S/C12H11BN2OS/c16-13-12-11(6-7-17-12)8-14-15(13)9-10-4-2-1-3-5-10/h1-8,16H,9H2
InChIKeyHSTIRJHBTZBFIS-UHFFFAOYSA-N
MW242.11 g/mol
LogP1.29
Rot. Bonds2

About 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine

2-benzyl-1-hydroxythieno[2,3-d]diazaborinine (PubChem CID 58343687) has the molecular formula C12H11BN2OS and a molecular weight of 242.11 g/mol. Its IUPAC name is 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine.

Molecular Properties

Compound Name2-benzyl-1-hydroxythieno[2,3-d]diazaborinine
PubChem CID58343687
Molecular FormulaC12H11BN2OS
Molecular Weight242.11 g/mol
Exact Mass242.07
IUPAC Name2-benzyl-1-hydroxythieno[2,3-d]diazaborinine
SMILESOB1c2sccc2C=NN1Cc1ccccc1
InChIInChI=1S/C12H11BN2OS/c16-13-12-11(6-7-17-12)8-14-15(13)9-10-4-2-1-3-5-10/h1-8,16H,9H2
InChIKeyHSTIRJHBTZBFIS-UHFFFAOYSA-N
XLogP1.29
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-1-hydroxythieno[2,3-d]diazaborinine?
The IUPAC name of 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine (CID 58343687) is 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine.
What is the SMILES notation for 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine?
The canonical SMILES for 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine is OB1c2sccc2C=NN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine?
The InChIKey is HSTIRJHBTZBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2OS/c16-13-12-11(6-7-17-12)8-14-15(13)9-10-4-2-1-3-5-10/h1-8,16H,9H2.
What are the key properties of 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine?
2-benzyl-1-hydroxythieno[2,3-d]diazaborinine has a molecular weight of 242.11 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-hydroxythieno[2,3-d]diazaborinine is sourced from PubChem (CID 58343687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).