[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium

C10H11BF2O2SWY-2 — CID 147162533

IUPAC[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium
SMILESC=S(C[C-](F)F)c1[c-]cc(C)c(B(O)O)c1.[W].[Y]
InChIInChI=1S/C10H11BF2O2S.W.Y/c1-7-3-4-8(5-9(7)11(14)15)16(2)6-10(12)13;;/h3,5,14-15H,2,6H2,1H3;;/q-2;;
InChIKeyUFWBMFJOAMXUFY-UHFFFAOYSA-N
MW516.82 g/mol
LogP0.96
Rot. Bonds4

About [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium

[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium (PubChem CID 147162533) has the molecular formula C10H11BF2O2SWY-2 and a molecular weight of 516.82 g/mol. Its IUPAC name is [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium.

Molecular Properties

Compound Name[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium
PubChem CID147162533
Molecular FormulaC10H11BF2O2SWY-2
Molecular Weight516.82 g/mol
Exact Mass516.91
IUPAC Name[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium
SMILESC=S(C[C-](F)F)c1[c-]cc(C)c(B(O)O)c1.[W].[Y]
InChIInChI=1S/C10H11BF2O2S.W.Y/c1-7-3-4-8(5-9(7)11(14)15)16(2)6-10(12)13;;/h3,5,14-15H,2,6H2,1H3;;/q-2;;
InChIKeyUFWBMFJOAMXUFY-UHFFFAOYSA-N
XLogP0.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,2-Difluoroethylsulfinyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
CID 160240676
[5-(2,2-Difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
CID 160682936
2,2-Difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-lambda4-sulfane;tungsten;yttrium
CID 161008663
[5-[2,2-Difluoroethyl(methylidene)-lambda4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
CID 162223443

Frequently Asked Questions

What is the IUPAC name of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium?
The IUPAC name of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium (CID 147162533) is [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium.
What is the SMILES notation for [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium?
The canonical SMILES for [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium is C=S(C[C-](F)F)c1[c-]cc(C)c(B(O)O)c1.[W].[Y].
What is the InChIKey of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium?
The InChIKey is UFWBMFJOAMXUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF2O2S.W.Y/c1-7-3-4-8(5-9(7)11(14)15)16(2)6-10(12)13;;/h3,5,14-15H,2,6H2,1H3;;/q-2;;.
What are the key properties of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium?
[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium has a molecular weight of 516.82 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium is sourced from PubChem (CID 147162533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).