2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BFO3S — CID 171113249

IUPAC2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C)s1
InChIInChI=1S/C17H26BFO3S/c1-7-20-11-10-13(14-9-8-12(2)23-14)15(19)18-21-16(3,4)17(5,6)22-18/h8-9H,7,10-11H2,1-6H3
InChIKeySHKWIGSEOUOXDF-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.80
Rot. Bonds6

About 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171113249) has the molecular formula C17H26BFO3S and a molecular weight of 340.27 g/mol. Its IUPAC name is 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171113249
Molecular FormulaC17H26BFO3S
Molecular Weight340.27 g/mol
Exact Mass340.17
IUPAC Name2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C)s1
InChIInChI=1S/C17H26BFO3S/c1-7-20-11-10-13(14-9-8-12(2)23-14)15(19)18-21-16(3,4)17(5,6)22-18/h8-9H,7,10-11H2,1-6H3
InChIKeySHKWIGSEOUOXDF-UHFFFAOYSA-N
XLogP4.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-ethoxy-1-fluoro-2-(5-fluoro-2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113183
2-[2-(2,6-dimethoxyphenyl)-1-fluoro-4-(2,2,2-trifluoroethoxy)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113088
2-[2-(3,5-dimethoxyphenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113101
2-(1-fluoro-2-naphthalen-1-yl-4-prop-2-ynoxybut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113209
2-[2-(5-bromo-2-fluorophenyl)-1-fluoro-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112982
2-[1-fluoro-2-(3-fluoro-4-methoxyphenyl)-4-propoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113200
2-[1-fluoro-2-(furan-2-yl)-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113236
2-[1-fluoro-2-(3-fluoro-2-methoxyphenyl)-4-prop-2-enoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113194
2-[2-(3,4-difluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113177
2-[1-fluoro-2-(furan-2-yl)-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113234
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
2-[2-(2-bromo-5-fluorophenyl)-1-fluoro-4-prop-2-ynoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113015

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171113249) is 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCOCCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C)s1.
What is the InChIKey of 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is SHKWIGSEOUOXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BFO3S/c1-7-20-11-10-13(14-9-8-12(2)23-14)15(19)18-21-16(3,4)17(5,6)22-18/h8-9H,7,10-11H2,1-6H3.
What are the key properties of 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.27 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-1-fluoro-2-(5-methylthiophen-2-yl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171113249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).