(4-fluoro-2-methylsulfanylphenyl)boronic acid

C7H8BFO2S — CID 53216523

IUPAC(4-fluoro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H8BFO2S/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
InChIKeyBAPCTRHEOVOYPW-UHFFFAOYSA-N
MW186.02 g/mol
LogP0.23
Rot. Bonds2

About (4-fluoro-2-methylsulfanylphenyl)boronic acid

(4-fluoro-2-methylsulfanylphenyl)boronic acid (PubChem CID 53216523) has the molecular formula C7H8BFO2S and a molecular weight of 186.02 g/mol. Its IUPAC name is (4-fluoro-2-methylsulfanylphenyl)boronic acid.

Molecular Properties

Compound Name(4-fluoro-2-methylsulfanylphenyl)boronic acid
PubChem CID53216523
Molecular FormulaC7H8BFO2S
Molecular Weight186.02 g/mol
Exact Mass186.03
IUPAC Name(4-fluoro-2-methylsulfanylphenyl)boronic acid
SMILESCSc1cc(F)ccc1B(O)O
InChIInChI=1S/C7H8BFO2S/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3
InChIKeyBAPCTRHEOVOYPW-UHFFFAOYSA-N
XLogP0.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.02
LogP ≤ 50.23
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

4-fluoro-2-methylsulfanylphenol
CID 13199340
(2-amino-4-fluorophenyl)boronic acid
CID 68784088
(2,3-dichloro-4-methylsulfanylphenyl)boronic acid
CID 171366561
(5-fluoro-2-methylsulfanylphenoxy)boronic acid
CID 142789183
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
(4-fluoro-2-pyrrolidin-1-ylphenyl)boronic acid
CID 147882960
[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride
CID 44886926
4-fluoro-2-methyl-1-methylsulfanylbenzene
CID 53414601
4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
(2-acetamido-4-fluorophenyl)boronic acid
CID 67417206
[2-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]boronic acid
CID 164891219
[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylsulfanylphenyl)boronic acid?
The IUPAC name of (4-fluoro-2-methylsulfanylphenyl)boronic acid (CID 53216523) is (4-fluoro-2-methylsulfanylphenyl)boronic acid.
What is the SMILES notation for (4-fluoro-2-methylsulfanylphenyl)boronic acid?
The canonical SMILES for (4-fluoro-2-methylsulfanylphenyl)boronic acid is CSc1cc(F)ccc1B(O)O.
What is the InChIKey of (4-fluoro-2-methylsulfanylphenyl)boronic acid?
The InChIKey is BAPCTRHEOVOYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BFO2S/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,10-11H,1H3.
What are the key properties of (4-fluoro-2-methylsulfanylphenyl)boronic acid?
(4-fluoro-2-methylsulfanylphenyl)boronic acid has a molecular weight of 186.02 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylsulfanylphenyl)boronic acid is sourced from PubChem (CID 53216523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).