[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate

C15H23BO5S — CID 175333534

IUPAC[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
SMILESCCOc1cc(B2OC(C)(C)C(C)(C)O2)sc1OC(=O)CC
InChIInChI=1S/C15H23BO5S/c1-7-12(17)19-13-10(18-8-2)9-11(22-13)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3
InChIKeyTVCZFYGJOYDQFX-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.76
Rot. Bonds5

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

[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (PubChem CID 175333534) has the molecular formula C15H23BO5S and a molecular weight of 326.22 g/mol. Its IUPAC name is [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.

Molecular Properties

Compound Name[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
PubChem CID175333534
Molecular FormulaC15H23BO5S
Molecular Weight326.22 g/mol
Exact Mass326.14
IUPAC Name[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate
SMILESCCOc1cc(B2OC(C)(C)C(C)(C)O2)sc1OC(=O)CC
InChIInChI=1S/C15H23BO5S/c1-7-12(17)19-13-10(18-8-2)9-11(22-13)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3
InChIKeyTVCZFYGJOYDQFX-UHFFFAOYSA-N
XLogP2.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The IUPAC name of [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate (CID 175333534) is [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate.
What is the SMILES notation for [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The canonical SMILES for [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is CCOc1cc(B2OC(C)(C)C(C)(C)O2)sc1OC(=O)CC.
What is the InChIKey of [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
The InChIKey is TVCZFYGJOYDQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO5S/c1-7-12(17)19-13-10(18-8-2)9-11(22-13)16-20-14(3,4)15(5,6)21-16/h9H,7-8H2,1-6H3.
What are the key properties of [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate?
[3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate has a molecular weight of 326.22 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl] propanoate is sourced from PubChem (CID 175333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).