2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H16BBrO2S — CID 176902783

IUPAC2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cc(Br)ccc3s2)OC1(C)C
InChIInChI=1S/C14H16BBrO2S/c1-13(2)14(3,4)18-15(17-13)12-8-9-7-10(16)5-6-11(9)19-12/h5-8H,1-4H3
InChIKeyDHQRAGSBGKQODX-UHFFFAOYSA-N
MW339.06 g/mol
LogP3.96
Rot. Bonds1

About 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 176902783) has the molecular formula C14H16BBrO2S and a molecular weight of 339.06 g/mol. Its IUPAC name is 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID176902783
Molecular FormulaC14H16BBrO2S
Molecular Weight339.06 g/mol
Exact Mass338.01
IUPAC Name2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3cc(Br)ccc3s2)OC1(C)C
InChIInChI=1S/C14H16BBrO2S/c1-13(2)14(3,4)18-15(17-13)12-8-9-7-10(16)5-6-11(9)19-12/h5-8H,1-4H3
InChIKeyDHQRAGSBGKQODX-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]-1,3,2-dioxaborolane
CID 58518174
2-(6-methoxy-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131032243
2-(5-dibenzofuran-4-yl-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177094658
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
2-(2-fluoro-1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 178035683
5-bromo-N,N-dimethyl-1-benzothiophen-2-amine
CID 83919992
5-bromo-2-fluoro-1-benzothiophene
CID 70982915
1-[3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone
CID 56973210
5-bromo-N-methyl-1-benzothiophen-2-amine
CID 172722312
2-(4-bromo-2-ethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676846
2-(3-bromonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 130141589
tert-butyl-[6-[5-[4-[2-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]thieno[3,2-b]thiophen-5-yl]phenyl]thieno[3,2-b]thiophen-2-yl]hexoxy]-dimethylsilane;tert-butyl-dimethyl-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[3,2-b]thiophen-5-yl]hexoxy]silane;1,4-dibromobenzene
CID 158406788

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 176902783) is 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3cc(Br)ccc3s2)OC1(C)C.
What is the InChIKey of 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DHQRAGSBGKQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BBrO2S/c1-13(2)14(3,4)18-15(17-13)12-8-9-7-10(16)5-6-11(9)19-12/h5-8H,1-4H3.
What are the key properties of 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 339.06 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzothiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 176902783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).