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

C9H16BNO4S2 — CID 22957007

IUPAC[2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid
SMILESCc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C9H16BNO4S2/c1-6-5-7(10(12)13)8(16-6)17(14,15)11-9(2,3)4/h5,11-13H,1-4H3
InChIKeyXTPOHLPAGPDRNN-UHFFFAOYSA-N
MW277.18 g/mol
LogP-0.19
Rot. Bonds3

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

[2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid (PubChem CID 22957007) has the molecular formula C9H16BNO4S2 and a molecular weight of 277.18 g/mol. Its IUPAC name is [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid
PubChem CID22957007
Molecular FormulaC9H16BNO4S2
Molecular Weight277.18 g/mol
Exact Mass277.06
IUPAC Name[2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid
SMILESCc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C9H16BNO4S2/c1-6-5-7(10(12)13)8(16-6)17(14,15)11-9(2,3)4/h5,11-13H,1-4H3
InChIKeyXTPOHLPAGPDRNN-UHFFFAOYSA-N
XLogP-0.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 5-0.19
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 [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid?
The IUPAC name of [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid (CID 22957007) is [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid.
What is the SMILES notation for [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid?
The canonical SMILES for [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid is Cc1cc(B(O)O)c(S(=O)(=O)NC(C)(C)C)s1.
What is the InChIKey of [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid?
The InChIKey is XTPOHLPAGPDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BNO4S2/c1-6-5-7(10(12)13)8(16-6)17(14,15)11-9(2,3)4/h5,11-13H,1-4H3.
What are the key properties of [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid?
[2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid has a molecular weight of 277.18 g/mol, XLogP of -0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylsulfamoyl)-5-methylthiophen-3-yl]boronic acid is sourced from PubChem (CID 22957007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).