3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one

C13H19BO3S — CID 132558418

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
SMILESCC1(C)OB(CCC(=O)c2cccs2)OC1(C)C
InChIInChI=1S/C13H19BO3S/c1-12(2)13(3,4)17-14(16-12)8-7-10(15)11-6-5-9-18-11/h5-6,9H,7-8H2,1-4H3
InChIKeyBEAHHWNNEDUIKW-UHFFFAOYSA-N
MW266.17 g/mol
LogP3.41
Rot. Bonds4

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one (PubChem CID 132558418) has the molecular formula C13H19BO3S and a molecular weight of 266.17 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
PubChem CID132558418
Molecular FormulaC13H19BO3S
Molecular Weight266.17 g/mol
Exact Mass266.11
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one
SMILESCC1(C)OB(CCC(=O)c2cccs2)OC1(C)C
InChIInChI=1S/C13H19BO3S/c1-12(2)13(3,4)17-14(16-12)8-7-10(15)11-6-5-9-18-11/h5-6,9H,7-8H2,1-4H3
InChIKeyBEAHHWNNEDUIKW-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

1-thiophen-2-ylpentane-1,4-dione
CID 2741853
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
1-thiophen-2-ylpropan-1-one
CID 26179
2-[dibromo-(2-oxo-2-thiophen-2-ylethyl)-λ4-tellanyl]-1-thiophen-2-ylethanone
CID 177424685
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
1-methyl-3-(4-oxo-4-thiophen-2-ylbutyl)imidazolidin-2-one
CID 62491674
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
4-methoxy-1-thiophen-2-ylpentan-1-one
CID 105081586
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one (CID 132558418) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one is CC1(C)OB(CCC(=O)c2cccs2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one?
The InChIKey is BEAHHWNNEDUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO3S/c1-12(2)13(3,4)17-14(16-12)8-7-10(15)11-6-5-9-18-11/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one has a molecular weight of 266.17 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 132558418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).