2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H26BFO2S — CID 171114087

IUPAC2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(c2ccccc2)C2CCSCC2)OC1(C)C
InChIInChI=1S/C19H26BFO2S/c1-18(2)19(3,4)23-20(22-18)17(21)16(14-8-6-5-7-9-14)15-10-12-24-13-11-15/h5-9,15H,10-13H2,1-4H3
InChIKeyLHTJFASKYOVJEG-UHFFFAOYSA-N
MW348.29 g/mol
LogP5.14
Rot. Bonds3

About 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114087) has the molecular formula C19H26BFO2S and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114087
Molecular FormulaC19H26BFO2S
Molecular Weight348.29 g/mol
Exact Mass348.17
IUPAC Name2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(c2ccccc2)C2CCSCC2)OC1(C)C
InChIInChI=1S/C19H26BFO2S/c1-18(2)19(3,4)23-20(22-18)17(21)16(14-8-6-5-7-9-14)15-10-12-24-13-11-15/h5-9,15H,10-13H2,1-4H3
InChIKeyLHTJFASKYOVJEG-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114091
3-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114034
methyl 4-[2-fluoro-1-piperidin-4-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoate
CID 171114046
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
2-[2-fluoro-1-(oxan-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114072
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
CID 171112563
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 171112476
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol
CID 171112567
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114151
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693

Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114087) is 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C(c2ccccc2)C2CCSCC2)OC1(C)C.
What is the InChIKey of 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LHTJFASKYOVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BFO2S/c1-18(2)19(3,4)23-20(22-18)17(21)16(14-8-6-5-7-9-14)15-10-12-24-13-11-15/h5-9,15H,10-13H2,1-4H3.
What are the key properties of 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 348.29 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-phenyl-2-(thian-4-yl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).