[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid

C11H15BFNO2S — CID 54970474

IUPAC[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1CN1CCSCC1
InChIInChI=1S/C11H15BFNO2S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-17-6-4-14/h1-2,7,15-16H,3-6,8H2
InChIKeyHYOFSBXICITEFY-UHFFFAOYSA-N
MW255.12 g/mol
LogP0.05
Rot. Bonds3

About [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid

[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid (PubChem CID 54970474) has the molecular formula C11H15BFNO2S and a molecular weight of 255.12 g/mol. Its IUPAC name is [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
PubChem CID54970474
Molecular FormulaC11H15BFNO2S
Molecular Weight255.12 g/mol
Exact Mass255.09
IUPAC Name[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
SMILESOB(O)c1cc(F)ccc1CN1CCSCC1
InChIInChI=1S/C11H15BFNO2S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-17-6-4-14/h1-2,7,15-16H,3-6,8H2
InChIKeyHYOFSBXICITEFY-UHFFFAOYSA-N
XLogP0.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617
5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
CID 64767814
[2-fluoro-5-(thiomorpholin-4-ylmethyl)phenyl]boronic acid
CID 54970521
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 103537516
3-methyl-4-(thiomorpholin-4-ylmethyl)phenol
CID 102413920
[2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 54970732
[5-fluoro-2-[(4-methylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 54971022
1-[4-fluoro-3-(thiomorpholin-4-ylmethyl)phenyl]-N-methylmethanamine
CID 107454021
10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
CID 101270130
[5-fluoro-2-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 55153686

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid (CID 54970474) is [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid is OB(O)c1cc(F)ccc1CN1CCSCC1.
What is the InChIKey of [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid?
The InChIKey is HYOFSBXICITEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BFNO2S/c13-10-2-1-9(11(7-10)12(15)16)8-14-3-5-17-6-4-14/h1-2,7,15-16H,3-6,8H2.
What are the key properties of [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid?
[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid has a molecular weight of 255.12 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 54970474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).