[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid

C12H22BNO4S2 — CID 11993911

IUPAC[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid
SMILESCCCCc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H22BNO4S2/c1-5-6-7-9-8-10(13(15)16)11(19-9)20(17,18)14-12(2,3)4/h8,14-16H,5-7H2,1-4H3
InChIKeyQRYOHDBVTYRLGU-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.85
Rot. Bonds6

About [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid

[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid (PubChem CID 11993911) has the molecular formula C12H22BNO4S2 and a molecular weight of 319.26 g/mol. Its IUPAC name is [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid
PubChem CID11993911
Molecular FormulaC12H22BNO4S2
Molecular Weight319.26 g/mol
Exact Mass319.11
IUPAC Name[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid
SMILESCCCCc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C12H22BNO4S2/c1-5-6-7-9-8-10(13(15)16)11(19-9)20(17,18)14-12(2,3)4/h8,14-16H,5-7H2,1-4H3
InChIKeyQRYOHDBVTYRLGU-UHFFFAOYSA-N
XLogP0.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid?
The IUPAC name of [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid (CID 11993911) is [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid.
What is the SMILES notation for [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid?
The canonical SMILES for [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid is CCCCc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1.
What is the InChIKey of [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid?
The InChIKey is QRYOHDBVTYRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO4S2/c1-5-6-7-9-8-10(13(15)16)11(19-9)20(17,18)14-12(2,3)4/h8,14-16H,5-7H2,1-4H3.
What are the key properties of [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid?
[5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid has a molecular weight of 319.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(tert-butylsulfamoyl)thiophen-3-yl]boronic acid is sourced from PubChem (CID 11993911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).