4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

C17H22BFO3S — CID 171111127

IUPAC4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H22BFO3S/c1-15(2,20)10-9-12-7-8-13(23-12)11-14(19)18-21-16(3,4)17(5,6)22-18/h7-8,11,20H,1-6H3
InChIKeyCVOCQIONVCMEGD-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.81
Rot. Bonds2

About 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol

4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 171111127) has the molecular formula C17H22BFO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID171111127
Molecular FormulaC17H22BFO3S
Molecular Weight336.24 g/mol
Exact Mass336.14
IUPAC Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H22BFO3S/c1-15(2,20)10-9-12-7-8-13(23-12)11-14(19)18-21-16(3,4)17(5,6)22-18/h7-8,11,20H,1-6H3
InChIKeyCVOCQIONVCMEGD-UHFFFAOYSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol (CID 171111127) is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(C=C(F)B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is CVOCQIONVCMEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BFO3S/c1-15(2,20)10-9-12-7-8-13(23-12)11-14(19)18-21-16(3,4)17(5,6)22-18/h7-8,11,20H,1-6H3.
What are the key properties of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol?
4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 336.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 171111127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).