[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid

C12H18BFO2S — CID 107754379

IUPAC[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H18BFO2S/c1-3-9(2)7-17-8-10-4-5-11(13(15)16)6-12(10)14/h4-6,9,15-16H,3,7-8H2,1-2H3
InChIKeyUBTNIMZXLZJBER-UHFFFAOYSA-N
MW256.15 g/mol
LogP1.78
Rot. Bonds6

About [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid

[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (PubChem CID 107754379) has the molecular formula C12H18BFO2S and a molecular weight of 256.15 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
PubChem CID107754379
Molecular FormulaC12H18BFO2S
Molecular Weight256.15 g/mol
Exact Mass256.11
IUPAC Name[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
SMILESCCC(C)CSCc1ccc(B(O)O)cc1F
InChIInChI=1S/C12H18BFO2S/c1-3-9(2)7-17-8-10-4-5-11(13(15)16)6-12(10)14/h4-6,9,15-16H,3,7-8H2,1-2H3
InChIKeyUBTNIMZXLZJBER-UHFFFAOYSA-N
XLogP1.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

[3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]phenyl]boronic acid
CID 63456620
[2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754374
[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754388
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
(3-fluoro-4-nonylphenyl)boronic acid
CID 66879918
2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
CID 64770636
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
[4-[[ethyl(propyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970862
4-chloro-2-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103052232
[3-fluoro-4-(1-hydroxyethyl)phenyl]boronic acid
CID 164894819

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid (CID 107754379) is [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is CCC(C)CSCc1ccc(B(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is UBTNIMZXLZJBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO2S/c1-3-9(2)7-17-8-10-4-5-11(13(15)16)6-12(10)14/h4-6,9,15-16H,3,7-8H2,1-2H3.
What are the key properties of [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid?
[3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 256.15 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylbutylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 107754379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).