4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

C14H23BO2S — CID 164517329

IUPAC4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
SMILESCCC1(CC)OB(c2cccs2)OC1(CC)CC
InChIInChI=1S/C14H23BO2S/c1-5-13(6-2)14(7-3,8-4)17-15(16-13)12-10-9-11-18-12/h9-11H,5-8H2,1-4H3
InChIKeyIFONJMCNWOIJSK-UHFFFAOYSA-N
MW266.21 g/mol
LogP3.61
Rot. Bonds5

About 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (PubChem CID 164517329) has the molecular formula C14H23BO2S and a molecular weight of 266.21 g/mol. Its IUPAC name is 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
PubChem CID164517329
Molecular FormulaC14H23BO2S
Molecular Weight266.21 g/mol
Exact Mass266.15
IUPAC Name4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
SMILESCCC1(CC)OB(c2cccs2)OC1(CC)CC
InChIInChI=1S/C14H23BO2S/c1-5-13(6-2)14(7-3,8-4)17-15(16-13)12-10-9-11-18-12/h9-11H,5-8H2,1-4H3
InChIKeyIFONJMCNWOIJSK-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (CID 164517329) is 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is CCC1(CC)OB(c2cccs2)OC1(CC)CC.
What is the InChIKey of 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The InChIKey is IFONJMCNWOIJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO2S/c1-5-13(6-2)14(7-3,8-4)17-15(16-13)12-10-9-11-18-12/h9-11H,5-8H2,1-4H3.
What are the key properties of 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane has a molecular weight of 266.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 164517329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).