2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium

C11H12F2SWY-2 — CID 161008663

IUPAC2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium
SMILESC=S(C[C-](F)F)c1[c-]cc(C)c(C)c1.[W].[Y]
InChIInChI=1S/C11H12F2S.W.Y/c1-8-4-5-10(6-9(8)2)14(3)7-11(12)13;;/h4,6H,3,7H2,1-2H3;;/q-2;;
InChIKeyGDZIJYCPXLKGPZ-UHFFFAOYSA-N
MW487.03 g/mol
LogP3.59
Rot. Bonds3

About 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium

2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium (PubChem CID 161008663) has the molecular formula C11H12F2SWY-2 and a molecular weight of 487.03 g/mol. Its IUPAC name is 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium.

Molecular Properties

Compound Name2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium
PubChem CID161008663
Molecular FormulaC11H12F2SWY-2
Molecular Weight487.03 g/mol
Exact Mass486.92
IUPAC Name2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium
SMILESC=S(C[C-](F)F)c1[c-]cc(C)c(C)c1.[W].[Y]
InChIInChI=1S/C11H12F2S.W.Y/c1-8-4-5-10(6-9(8)2)14(3)7-11(12)13;;/h4,6H,3,7H2,1-2H3;;/q-2;;
InChIKeyGDZIJYCPXLKGPZ-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Ethane;2-iodo-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene-5-ide;yttrium
CID 161975979
[5-[2,2-Difluoroethyl(methylidene)-lambda4-sulfanyl]-2-methylbenzene-4-id-1-yl]boronic acid;tungsten;yttrium
CID 147162533
4-(2,2-Difluoroethylsulfanyl)-1,2-dimethylbenzene-5-ide;ethane;tungsten;yttrium
CID 157860641
2-Bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium
CID 158810328
4-(2,2-Difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium
CID 159303831
4-(2,2-Difluoroethylsulfanyl)-1,2-dimethylbenzene-5-ide;tungsten;yttrium
CID 160340672
(3-Deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-lambda4-sulfane;ethane;tungsten;yttrium
CID 160952771

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium?
The IUPAC name of 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium (CID 161008663) is 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium.
What is the SMILES notation for 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium?
The canonical SMILES for 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium is C=S(C[C-](F)F)c1[c-]cc(C)c(C)c1.[W].[Y].
What is the InChIKey of 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium?
The InChIKey is GDZIJYCPXLKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2S.W.Y/c1-8-4-5-10(6-9(8)2)14(3)7-11(12)13;;/h4,6H,3,7H2,1-2H3;;/q-2;;.
What are the key properties of 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium?
2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium has a molecular weight of 487.03 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-λ4-sulfane;tungsten;yttrium is sourced from PubChem (CID 161008663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).