1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone

C12H16BBrO3S — CID 56973210

IUPAC1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C12H16BBrO3S/c1-7(15)10-8(14)6-9(18-10)13-16-11(2,3)12(4,5)17-13/h6H,1-5H3
InChIKeyDJHYDDMSXHDMQW-UHFFFAOYSA-N
MW331.04 g/mol
LogP3.01
Rot. Bonds2

About 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone

1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone (PubChem CID 56973210) has the molecular formula C12H16BBrO3S and a molecular weight of 331.04 g/mol. Its IUPAC name is 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
PubChem CID56973210
Molecular FormulaC12H16BBrO3S
Molecular Weight331.04 g/mol
Exact Mass330.01
IUPAC Name1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)cc1Br
InChIInChI=1S/C12H16BBrO3S/c1-7(15)10-8(14)6-9(18-10)13-16-11(2,3)12(4,5)17-13/h6H,1-5H3
InChIKeyDJHYDDMSXHDMQW-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.04
LogP ≤ 53.01
H-Bond Donors ≤ 50
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 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone (CID 56973210) is 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone is CC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)cc1Br.
What is the InChIKey of 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
The InChIKey is DJHYDDMSXHDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BBrO3S/c1-7(15)10-8(14)6-9(18-10)13-16-11(2,3)12(4,5)17-13/h6H,1-5H3.
What are the key properties of 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone?
1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone has a molecular weight of 331.04 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 56973210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).