2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H20BFO2S — CID 171112354

IUPAC2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CS2
InChIInChI=1S/C16H20BFO2S/c1-10-6-7-13-11(8-10)12(9-21-13)14(18)17-19-15(2,3)16(4,5)20-17/h6-8H,9H2,1-5H3
InChIKeyUZZKBLZBZZHGCJ-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.41
Rot. Bonds1

About 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112354) has the molecular formula C16H20BFO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112354
Molecular FormulaC16H20BFO2S
Molecular Weight306.21 g/mol
Exact Mass306.13
IUPAC Name2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CS2
InChIInChI=1S/C16H20BFO2S/c1-10-6-7-13-11(8-10)12(9-21-13)14(18)17-19-15(2,3)16(4,5)20-17/h6-8H,9H2,1-5H3
InChIKeyUZZKBLZBZZHGCJ-UHFFFAOYSA-N
XLogP4.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571
3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-5,7-dimethyl-1H-indol-2-one
CID 171112168
2-[fluoro-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114597
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
3-(hydroxymethylidene)-6-methylthiochromen-4-one
CID 70352626
3-hydroxyimino-6-methylthiochromen-4-one
CID 71396002
2-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
6-fluoro-1-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3,4,9-tetrahydrocarbazole
CID 171112223
2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
CID 171113486
2-[[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]methoxy]-4-methylpyridine
CID 171113589

Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112354) is 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc2c(c1)C(=C(F)B1OC(C)(C)C(C)(C)O1)CS2.
What is the InChIKey of 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UZZKBLZBZZHGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFO2S/c1-10-6-7-13-11(8-10)12(9-21-13)14(18)17-19-15(2,3)16(4,5)20-17/h6-8H,9H2,1-5H3.
What are the key properties of 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 306.21 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(5-methyl-1-benzothiophen-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).