[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid

C12H18BFO2S — CID 107754366

IUPAC[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESCC(C)C(C)SCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H18BFO2S/c1-8(2)9(3)17-7-10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9,15-16H,7H2,1-3H3
InChIKeyVIPKRHFHZVFFFX-UHFFFAOYSA-N
MW256.15 g/mol
LogP1.78
Rot. Bonds5

About [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid

[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754366) has the molecular formula C12H18BFO2S and a molecular weight of 256.15 g/mol. Its IUPAC name is [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754366
Molecular FormulaC12H18BFO2S
Molecular Weight256.15 g/mol
Exact Mass256.11
IUPAC Name[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESCC(C)C(C)SCc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C12H18BFO2S/c1-8(2)9(3)17-7-10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9,15-16H,7H2,1-3H3
InChIKeyVIPKRHFHZVFFFX-UHFFFAOYSA-N
XLogP1.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]methanamine
CID 107880581
4-(3-methylbutan-2-ylsulfanylmethyl)benzoic acid
CID 107746214
[2-fluoro-5-(pyrimidin-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969432
[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55009091
[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorophenyl]boronic acid
CID 106924390
[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
CID 54971119
2-[(3,4-difluorophenyl)methylsulfanyl]propan-1-ol
CID 115659400
2-chloro-5-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748811
[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55000677
4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107750263
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 130058671
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid (CID 107754366) is [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid is CC(C)C(C)SCc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is VIPKRHFHZVFFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO2S/c1-8(2)9(3)17-7-10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9,15-16H,7H2,1-3H3.
What are the key properties of [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid?
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 256.15 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).