(3-bromothiophen-2-yl)methylboronic acid

C5H6BBrO2S — CID 63702766

IUPAC(3-bromothiophen-2-yl)methylboronic acid
SMILESOB(O)Cc1sccc1Br
InChIInChI=1S/C5H6BBrO2S/c7-4-1-2-10-5(4)3-6(8)9/h1-2,8-9H,3H2
InChIKeyBAZZAJFHCBZANE-UHFFFAOYSA-N
MW220.88 g/mol
LogP1.07
Rot. Bonds2

About (3-bromothiophen-2-yl)methylboronic acid

(3-bromothiophen-2-yl)methylboronic acid (PubChem CID 63702766) has the molecular formula C5H6BBrO2S and a molecular weight of 220.88 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)methylboronic acid.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)methylboronic acid
PubChem CID63702766
Molecular FormulaC5H6BBrO2S
Molecular Weight220.88 g/mol
Exact Mass219.94
IUPAC Name(3-bromothiophen-2-yl)methylboronic acid
SMILESOB(O)Cc1sccc1Br
InChIInChI=1S/C5H6BBrO2S/c7-4-1-2-10-5(4)3-6(8)9/h1-2,8-9H,3H2
InChIKeyBAZZAJFHCBZANE-UHFFFAOYSA-N
XLogP1.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.88
LogP ≤ 51.07
H-Bond Donors ≤ 52
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-bromothiophen-2-yl)methylboronic acid?
The IUPAC name of (3-bromothiophen-2-yl)methylboronic acid (CID 63702766) is (3-bromothiophen-2-yl)methylboronic acid.
What is the SMILES notation for (3-bromothiophen-2-yl)methylboronic acid?
The canonical SMILES for (3-bromothiophen-2-yl)methylboronic acid is OB(O)Cc1sccc1Br.
What is the InChIKey of (3-bromothiophen-2-yl)methylboronic acid?
The InChIKey is BAZZAJFHCBZANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BBrO2S/c7-4-1-2-10-5(4)3-6(8)9/h1-2,8-9H,3H2.
What are the key properties of (3-bromothiophen-2-yl)methylboronic acid?
(3-bromothiophen-2-yl)methylboronic acid has a molecular weight of 220.88 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)methylboronic acid is sourced from PubChem (CID 63702766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).