1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride

C6H11BClNO2S — CID 70120631

IUPAC1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride
SMILESCC(B(O)O)c1sccc1N.Cl
InChIInChI=1S/C6H10BNO2S.ClH/c1-4(7(9)10)6-5(8)2-3-11-6;/h2-4,9-10H,8H2,1H3;1H
InChIKeyUGUYUGWBQASEDX-UHFFFAOYSA-N
MW207.49 g/mol
LogP0.87
Rot. Bonds2

About 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride

1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride (PubChem CID 70120631) has the molecular formula C6H11BClNO2S and a molecular weight of 207.49 g/mol. Its IUPAC name is 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride.

Molecular Properties

Compound Name1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride
PubChem CID70120631
Molecular FormulaC6H11BClNO2S
Molecular Weight207.49 g/mol
Exact Mass207.03
IUPAC Name1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride
SMILESCC(B(O)O)c1sccc1N.Cl
InChIInChI=1S/C6H10BNO2S.ClH/c1-4(7(9)10)6-5(8)2-3-11-6;/h2-4,9-10H,8H2,1H3;1H
InChIKeyUGUYUGWBQASEDX-UHFFFAOYSA-N
XLogP0.87
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.49
LogP ≤ 50.87
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 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride?
The IUPAC name of 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride (CID 70120631) is 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride.
What is the SMILES notation for 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride?
The canonical SMILES for 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride is CC(B(O)O)c1sccc1N.Cl.
What is the InChIKey of 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride?
The InChIKey is UGUYUGWBQASEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BNO2S.ClH/c1-4(7(9)10)6-5(8)2-3-11-6;/h2-4,9-10H,8H2,1H3;1H.
What are the key properties of 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride?
1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride has a molecular weight of 207.49 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 1-(3-aminothiophen-2-yl)ethylboronic acid;hydrochloride is sourced from PubChem (CID 70120631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).