[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid

C9H12BFO3S — CID 131864036

IUPAC[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid
SMILESCSCCOc1c(F)cccc1B(O)O
InChIInChI=1S/C9H12BFO3S/c1-15-6-5-14-9-7(10(12)13)3-2-4-8(9)11/h2-4,12-13H,5-6H2,1H3
InChIKeyKTRPZJCOIJNSPZ-UHFFFAOYSA-N
MW230.07 g/mol
LogP0.25
Rot. Bonds5

About [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid

[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid (PubChem CID 131864036) has the molecular formula C9H12BFO3S and a molecular weight of 230.07 g/mol. Its IUPAC name is [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid
PubChem CID131864036
Molecular FormulaC9H12BFO3S
Molecular Weight230.07 g/mol
Exact Mass230.06
IUPAC Name[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid
SMILESCSCCOc1c(F)cccc1B(O)O
InChIInChI=1S/C9H12BFO3S/c1-15-6-5-14-9-7(10(12)13)3-2-4-8(9)11/h2-4,12-13H,5-6H2,1H3
InChIKeyKTRPZJCOIJNSPZ-UHFFFAOYSA-N
XLogP0.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-3-(2-methylsulfanylethoxy)benzene
CID 103907571
2-fluoro-6-(2-methylsulfanylethoxy)benzoic acid
CID 107013890
3-(2,6-difluorophenoxy)propan-1-ol
CID 112728266
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517
4-(2,6-difluorophenoxy)butan-2-ol
CID 81269023
(2,6-difluorophenoxy)-dimethylalumane
CID 139709302
2-fluoro-4-(2-methylsulfanylethoxy)benzoic acid
CID 107675263
1-methyl-2-(2-methylsulfanylethoxy)-3-nitrobenzene
CID 104863830
3-fluoro-2-(2-methoxyethoxy)benzoic acid
CID 62650952
2-amino-6-(2-methylsulfanylethoxy)benzoic acid
CID 107341426
2-butoxy-3-fluorobenzoic acid
CID 62648647
6-(2,6-difluorophenoxy)hexan-2-ol
CID 81269753

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid?
The IUPAC name of [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid (CID 131864036) is [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid is CSCCOc1c(F)cccc1B(O)O.
What is the InChIKey of [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid?
The InChIKey is KTRPZJCOIJNSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3S/c1-15-6-5-14-9-7(10(12)13)3-2-4-8(9)11/h2-4,12-13H,5-6H2,1H3.
What are the key properties of [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid?
[3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid has a molecular weight of 230.07 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(2-methylsulfanylethoxy)phenyl]boronic acid is sourced from PubChem (CID 131864036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).