[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium

C11H15BF2O2SWY-2 — CID 160682936

IUPAC[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1B(O)O.[W].[Y]
InChIInChI=1S/C9H9BF2O2S.C2H6.W.Y/c1-6-2-3-7(15-5-9(11)12)4-8(6)10(13)14;1-2;;/h2,4,13-14H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyJPAPSRWSYIOFRE-UHFFFAOYSA-N
MW532.86 g/mol
LogP2.02
Rot. Bonds4

About [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium

[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium (PubChem CID 160682936) has the molecular formula C11H15BF2O2SWY-2 and a molecular weight of 532.86 g/mol. Its IUPAC name is [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium.

Molecular Properties

Compound Name[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
PubChem CID160682936
Molecular FormulaC11H15BF2O2SWY-2
Molecular Weight532.86 g/mol
Exact Mass532.94
IUPAC Name[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1B(O)O.[W].[Y]
InChIInChI=1S/C9H9BF2O2S.C2H6.W.Y/c1-6-2-3-7(15-5-9(11)12)4-8(6)10(13)14;1-2;;/h2,4,13-14H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyJPAPSRWSYIOFRE-UHFFFAOYSA-N
XLogP2.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.86
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[2,2-Difluoroethyl(methylidene)-lambda4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium
CID 147162533
[5-(2,2-Difluoroethylsulfinyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium
CID 160240676
4-(2,2-Difluoroethylsulfanyl)-1,2-dimethylbenzene-5-ide;tungsten;yttrium
CID 160340672
[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-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The IUPAC name of [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium (CID 160682936) is [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium.
What is the SMILES notation for [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The canonical SMILES for [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium is CC.Cc1c[c-]c(SC[C-](F)F)cc1B(O)O.[W].[Y].
What is the InChIKey of [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
The InChIKey is JPAPSRWSYIOFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF2O2S.C2H6.W.Y/c1-6-2-3-7(15-5-9(11)12)4-8(6)10(13)14;1-2;;/h2,4,13-14H,5H2,1H3;1-2H3;;/q-2;;;.
What are the key properties of [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium?
[5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium has a molecular weight of 532.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-difluoroethylsulfanyl)-2-methylbenzene-4-id-1-yl]boronic acid;ethane;tungsten;yttrium is sourced from PubChem (CID 160682936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).