4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

C11H17BO2S — CID 144686550

IUPAC4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2cccs2)OC1(C)C
InChIInChI=1S/C11H17BO2S/c1-5-11(4)10(2,3)13-12(14-11)9-7-6-8-15-9/h6-8H,5H2,1-4H3
InChIKeyXCQYNTHRCUXQSM-UHFFFAOYSA-N
MW224.13 g/mol
LogP2.44
Rot. Bonds2

About 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane

4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (PubChem CID 144686550) has the molecular formula C11H17BO2S and a molecular weight of 224.13 g/mol. Its IUPAC name is 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
PubChem CID144686550
Molecular FormulaC11H17BO2S
Molecular Weight224.13 g/mol
Exact Mass224.10
IUPAC Name4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
SMILESCCC1(C)OB(c2cccs2)OC1(C)C
InChIInChI=1S/C11H17BO2S/c1-5-11(4)10(2,3)13-12(14-11)9-7-6-8-15-9/h6-8H,5H2,1-4H3
InChIKeyXCQYNTHRCUXQSM-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 52.44
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-tetraethyl-2-thiophen-2-yl-1,3,2-dioxaborolane
CID 164517329
4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 143982261
4,4,5,5-tetramethyl-2-(4-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 66520195
2-[4-(difluoromethyl)phenyl]-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 163932878
2-(cyclohexen-1-yl)-4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 89442592
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531
4-ethyl-4,5,5-trimethyl-2-(4-methylidenecyclohexa-1,5-dien-1-yl)-1,3,2-dioxaborolane
CID 151417335
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-(2-methoxyethyl)pyrazole
CID 146695577
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 56973254
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
CID 51358266
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane (CID 144686550) is 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is CCC1(C)OB(c2cccs2)OC1(C)C.
What is the InChIKey of 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
The InChIKey is XCQYNTHRCUXQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO2S/c1-5-11(4)10(2,3)13-12(14-11)9-7-6-8-15-9/h6-8H,5H2,1-4H3.
What are the key properties of 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane?
4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane has a molecular weight of 224.13 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,5-trimethyl-2-thiophen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 144686550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).