[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid

C8H14BNO2S — CID 129415930

IUPAC[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid
SMILESC[C@@H](c1ccc(B(O)O)s1)N(C)C
InChIInChI=1S/C8H14BNO2S/c1-6(10(2)3)7-4-5-8(13-7)9(11)12/h4-6,11-12H,1-3H3/t6-/m0/s1
InChIKeyRVTWPDFHBCHIAU-LURJTMIESA-N
MW199.08 g/mol
LogP0.05
Rot. Bonds3

About [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid

[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid (PubChem CID 129415930) has the molecular formula C8H14BNO2S and a molecular weight of 199.08 g/mol. Its IUPAC name is [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid
PubChem CID129415930
Molecular FormulaC8H14BNO2S
Molecular Weight199.08 g/mol
Exact Mass199.08
IUPAC Name[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid
SMILESC[C@@H](c1ccc(B(O)O)s1)N(C)C
InChIInChI=1S/C8H14BNO2S/c1-6(10(2)3)7-4-5-8(13-7)9(11)12/h4-6,11-12H,1-3H3/t6-/m0/s1
InChIKeyRVTWPDFHBCHIAU-LURJTMIESA-N
XLogP0.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 50.05
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 [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid (CID 129415930) is [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid is C[C@@H](c1ccc(B(O)O)s1)N(C)C.
What is the InChIKey of [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid?
The InChIKey is RVTWPDFHBCHIAU-LURJTMIESA-N. The full InChI is InChI=1S/C8H14BNO2S/c1-6(10(2)3)7-4-5-8(13-7)9(11)12/h4-6,11-12H,1-3H3/t6-/m0/s1.
What are the key properties of [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid?
[5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid has a molecular weight of 199.08 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-(dimethylamino)ethyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 129415930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).