About [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium (PubChem CID 162223443) has the molecular formula C12H17BF2O2SWY-2
and a molecular weight of 546.89 g/mol. Its IUPAC name is [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium.
Molecular Properties
| Compound Name | [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium |
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| PubChem CID | 162223443 |
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| Molecular Formula | C12H17BF2O2SWY-2 |
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| Molecular Weight | 546.89 g/mol |
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| Exact Mass | 546.96 |
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| IUPAC Name | [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium |
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| SMILES | C=S(C[C-](F)F)c1[c-]cc(C)c(B(O)O)c1.CC.[W].[Y] |
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| InChI | InChI=1S/C10H11BF2O2S.C2H6.W.Y/c1-7-3-4-8(5-9(7)11(14)15)16(2)6-10(12)13;1-2;;/h3,5,14-15H,2,6H2,1H3;1-2H3;;/q-2;;; |
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| InChIKey | FKOQUJDJVVMVTD-UHFFFAOYSA-N |
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| XLogP | 1.98 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 20 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.89 |
| LogP ≤ 5 | 1.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
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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Frequently Asked Questions
What is the IUPAC name of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The IUPAC name of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium (CID 162223443) is [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium.
What is the SMILES notation for [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The canonical SMILES for [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium is C=S(C[C-](F)F)c1[c-]cc(C)c(B(O)O)c1.CC.[W].[Y].
What is the InChIKey of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The InChIKey is FKOQUJDJVVMVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BF2O2S.C2H6.W.Y/c1-7-3-4-8(5-9(7)11(14)15)16(2)6-10(12)13;1-2;;/h3,5,14-15H,2,6H2,1H3;1-2H3;;/q-2;;;.
What are the key properties of [5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
[5-[2,2-difluoroethyl(methylidene)-λ4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium has a molecular weight of 546.89 g/mol, XLogP of 1.98, 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;ethane;tungsten;yttrium is sourced from PubChem (CID 162223443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).