[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid

C10H10BFN2O3S — CID 62254033

IUPAC[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2ccc(F)cc2B(O)O)o1
InChIInChI=1S/C10H10BFN2O3S/c1-6-13-14-10(17-6)18-5-7-2-3-8(12)4-9(7)11(15)16/h2-4,15-16H,5H2,1H3
InChIKeyDJIUAAYPBAQLIK-UHFFFAOYSA-N
MW268.08 g/mol
LogP0.49
Rot. Bonds4

About [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid

[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 62254033) has the molecular formula C10H10BFN2O3S and a molecular weight of 268.08 g/mol. Its IUPAC name is [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID62254033
Molecular FormulaC10H10BFN2O3S
Molecular Weight268.08 g/mol
Exact Mass268.05
IUPAC Name[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCc1nnc(SCc2ccc(F)cc2B(O)O)o1
InChIInChI=1S/C10H10BFN2O3S/c1-6-13-14-10(17-6)18-5-7-2-3-8(12)4-9(7)11(15)16/h2-4,15-16H,5H2,1H3
InChIKeyDJIUAAYPBAQLIK-UHFFFAOYSA-N
XLogP0.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
2-((2-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234038
2-((4-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234042
2-((3-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 52142401
2-[(2-Fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 4191710
2-Benzylsulfinyl-5-methyl-1,3,4-oxadiazole
CID 44324093
2-Tert-butyl-5-[(2-fluorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
CID 71845856
2-[1-(4-Fluorophenyl)propylsulfonylmethyl]-5-methyl-1,3,4-oxadiazole
CID 71863495
2-[(4-Methylphenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215196
2-[(4-Fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215197
2-(Chloromethyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 23462255
[2-Fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 55052917

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid (CID 62254033) is [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid is Cc1nnc(SCc2ccc(F)cc2B(O)O)o1.
What is the InChIKey of [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is DJIUAAYPBAQLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O3S/c1-6-13-14-10(17-6)18-5-7-2-3-8(12)4-9(7)11(15)16/h2-4,15-16H,5H2,1H3.
What are the key properties of [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid?
[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 268.08 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 62254033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).