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

C14H18BFO4S — CID 171111831

IUPAC5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC1(C)OB(C(F)=Cc2scc3c2OCCO3)OC1(C)C
InChIInChI=1S/C14H18BFO4S/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-12-9(8-21-10)17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChIKeyLUSMIBPJXDZHAM-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.46
Rot. Bonds2

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

5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 171111831) has the molecular formula C14H18BFO4S and a molecular weight of 312.17 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID171111831
Molecular FormulaC14H18BFO4S
Molecular Weight312.17 g/mol
Exact Mass312.10
IUPAC Name5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCC1(C)OB(C(F)=Cc2scc3c2OCCO3)OC1(C)C
InChIInChI=1S/C14H18BFO4S/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-12-9(8-21-10)17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChIKeyLUSMIBPJXDZHAM-UHFFFAOYSA-N
XLogP3.46
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 23553881
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
5-Ethenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 57809460
5-Propan-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58029729
5-(2,3,7,7a-Tetrahydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 90278404
5-[(E)-prop-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118281565
Ethene;5-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 142992149
Ethane;5-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 144254331
Ethane;5-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 144446986
5-[(Z)-hept-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 144723786
2,3-Dihydrothieno[3,4-b][1,4]dioxine;5-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 159334621
2,3-Dihydrothieno[3,4-b][1,4]dioxine;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 161573861

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 171111831) is 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is CC1(C)OB(C(F)=Cc2scc3c2OCCO3)OC1(C)C.
What is the InChIKey of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is LUSMIBPJXDZHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BFO4S/c1-13(2)14(3,4)20-15(19-13)11(16)7-10-12-9(8-21-10)17-5-6-18-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 312.17 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 171111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).