5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C15H20BFO4S — CID 171114456

IUPAC5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1scc2c1OCCO2
InChIInChI=1S/C15H20BFO4S/c1-9(12-11-10(8-22-12)18-6-7-19-11)13(17)16-20-14(2,3)15(4,5)21-16/h8H,6-7H2,1-5H3
InChIKeyXUASQORARQTUDC-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.85
Rot. Bonds2

About 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 171114456) has the molecular formula C15H20BFO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID171114456
Molecular FormulaC15H20BFO4S
Molecular Weight326.20 g/mol
Exact Mass326.12
IUPAC Name5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1scc2c1OCCO2
InChIInChI=1S/C15H20BFO4S/c1-9(12-11-10(8-22-12)18-6-7-19-11)13(17)16-20-14(2,3)15(4,5)21-16/h8H,6-7H2,1-5H3
InChIKeyXUASQORARQTUDC-UHFFFAOYSA-N
XLogP3.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 171114456) is 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1scc2c1OCCO2.
What is the InChIKey of 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is XUASQORARQTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFO4S/c1-9(12-11-10(8-22-12)18-6-7-19-11)13(17)16-20-14(2,3)15(4,5)21-16/h8H,6-7H2,1-5H3.
What are the key properties of 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 326.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 171114456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).