benzylcarbamoyloxy(thiophen-2-yl)borinic acid

C12H12BNO3S — CID 67125200

IUPACbenzylcarbamoyloxy(thiophen-2-yl)borinic acid
SMILESO=C(NCc1ccccc1)OB(O)c1cccs1
InChIInChI=1S/C12H12BNO3S/c15-12(14-9-10-5-2-1-3-6-10)17-13(16)11-7-4-8-18-11/h1-8,16H,9H2,(H,14,15)
InChIKeyMJNSINSJUTUASZ-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.36
Rot. Bonds4

About benzylcarbamoyloxy(thiophen-2-yl)borinic acid

benzylcarbamoyloxy(thiophen-2-yl)borinic acid (PubChem CID 67125200) has the molecular formula C12H12BNO3S and a molecular weight of 261.11 g/mol. Its IUPAC name is benzylcarbamoyloxy(thiophen-2-yl)borinic acid.

Molecular Properties

Compound Namebenzylcarbamoyloxy(thiophen-2-yl)borinic acid
PubChem CID67125200
Molecular FormulaC12H12BNO3S
Molecular Weight261.11 g/mol
Exact Mass261.06
IUPAC Namebenzylcarbamoyloxy(thiophen-2-yl)borinic acid
SMILESO=C(NCc1ccccc1)OB(O)c1cccs1
InChIInChI=1S/C12H12BNO3S/c15-12(14-9-10-5-2-1-3-6-10)17-13(16)11-7-4-8-18-11/h1-8,16H,9H2,(H,14,15)
InChIKeyMJNSINSJUTUASZ-UHFFFAOYSA-N
XLogP1.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.36
H-Bond Donors ≤ 52
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 benzylcarbamoyloxy(thiophen-2-yl)borinic acid?
The IUPAC name of benzylcarbamoyloxy(thiophen-2-yl)borinic acid (CID 67125200) is benzylcarbamoyloxy(thiophen-2-yl)borinic acid.
What is the SMILES notation for benzylcarbamoyloxy(thiophen-2-yl)borinic acid?
The canonical SMILES for benzylcarbamoyloxy(thiophen-2-yl)borinic acid is O=C(NCc1ccccc1)OB(O)c1cccs1.
What is the InChIKey of benzylcarbamoyloxy(thiophen-2-yl)borinic acid?
The InChIKey is MJNSINSJUTUASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO3S/c15-12(14-9-10-5-2-1-3-6-10)17-13(16)11-7-4-8-18-11/h1-8,16H,9H2,(H,14,15).
What are the key properties of benzylcarbamoyloxy(thiophen-2-yl)borinic acid?
benzylcarbamoyloxy(thiophen-2-yl)borinic acid has a molecular weight of 261.11 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylcarbamoyloxy(thiophen-2-yl)borinic acid is sourced from PubChem (CID 67125200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).