2-boronothiophene-3-carboxylic acid

C5H5BO4S — CID 2794616

IUPAC2-boronothiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1B(O)O
InChIInChI=1S/C5H5BO4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,9-10H,(H,7,8)
InChIKeyCGKJHZDZZNMEAP-UHFFFAOYSA-N
MW171.97 g/mol
LogP-0.87
Rot. Bonds2

About 2-boronothiophene-3-carboxylic acid

2-boronothiophene-3-carboxylic acid (PubChem CID 2794616) has the molecular formula C5H5BO4S and a molecular weight of 171.97 g/mol. Its IUPAC name is 2-boronothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-boronothiophene-3-carboxylic acid
PubChem CID2794616
Molecular FormulaC5H5BO4S
Molecular Weight171.97 g/mol
Exact Mass172.00
IUPAC Name2-boronothiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1B(O)O
InChIInChI=1S/C5H5BO4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,9-10H,(H,7,8)
InChIKeyCGKJHZDZZNMEAP-UHFFFAOYSA-N
XLogP-0.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.97
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
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-boronothiophene-3-carboxylic acid?
The IUPAC name of 2-boronothiophene-3-carboxylic acid (CID 2794616) is 2-boronothiophene-3-carboxylic acid.
What is the SMILES notation for 2-boronothiophene-3-carboxylic acid?
The canonical SMILES for 2-boronothiophene-3-carboxylic acid is O=C(O)c1ccsc1B(O)O.
What is the InChIKey of 2-boronothiophene-3-carboxylic acid?
The InChIKey is CGKJHZDZZNMEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BO4S/c7-5(8)3-1-2-11-4(3)6(9)10/h1-2,9-10H,(H,7,8).
What are the key properties of 2-boronothiophene-3-carboxylic acid?
2-boronothiophene-3-carboxylic acid has a molecular weight of 171.97 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-boronothiophene-3-carboxylic acid is sourced from PubChem (CID 2794616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).