[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid

C12H11BO4S — CID 68904358

IUPAC[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid
SMILESOB(O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C12H11BO4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,14-15H,5-6H2
InChIKeyPGCWHMJTNUYKPL-UHFFFAOYSA-N
MW262.09 g/mol
LogP0.87
Rot. Bonds2

About [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid (PubChem CID 68904358) has the molecular formula C12H11BO4S and a molecular weight of 262.09 g/mol. Its IUPAC name is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid
PubChem CID68904358
Molecular FormulaC12H11BO4S
Molecular Weight262.09 g/mol
Exact Mass262.05
IUPAC Name[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid
SMILESOB(O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C12H11BO4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,14-15H,5-6H2
InChIKeyPGCWHMJTNUYKPL-UHFFFAOYSA-N
XLogP0.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-morpholin-4-ylmethanone
CID 18105362
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(thiophene-2-carbonyl)thiophene-2-carbohydrazide
CID 17491051
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
4-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophen-2-yl]-5-methyl-2H-triazole
CID 146557698
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 34730083
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid
CID 119191114
N-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylthiophene-2-carboxamide
CID 30496126
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 36676092

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid?
The IUPAC name of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid (CID 68904358) is [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid?
The canonical SMILES for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid is OB(O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid?
The InChIKey is PGCWHMJTNUYKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BO4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7,14-15H,5-6H2.
What are the key properties of [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid?
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid has a molecular weight of 262.09 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophen-2-yl]boronic acid is sourced from PubChem (CID 68904358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).