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

C12H16F2SWY-2 — CID 160952771

IUPAC(3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium
SMILESCC.[2H]c1cc(S(=C)C[C-](F)F)[c-]cc1C.[W].[Y]
InChIInChI=1S/C10H10F2S.C2H6.W.Y/c1-8-3-5-9(6-4-8)13(2)7-10(11)12;1-2;;/h3-5H,2,7H2,1H3;1-2H3;;/q-2;;;/i3D;;;
InChIKeyKUWUGCJSBBJJQM-CFGLSBJVSA-N
MW504.08 g/mol
LogP4.30
Rot. Bonds3

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

(3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium (PubChem CID 160952771) has the molecular formula C12H16F2SWY-2 and a molecular weight of 504.08 g/mol. Its IUPAC name is (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium.

Molecular Properties

Compound Name(3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium
PubChem CID160952771
Molecular FormulaC12H16F2SWY-2
Molecular Weight504.08 g/mol
Exact Mass503.96
IUPAC Name(3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium
SMILESCC.[2H]c1cc(S(=C)C[C-](F)F)[c-]cc1C.[W].[Y]
InChIInChI=1S/C10H10F2S.C2H6.W.Y/c1-8-3-5-9(6-4-8)13(2)7-10(11)12;1-2;;/h3-5H,2,7H2,1H3;1-2H3;;/q-2;;;/i3D;;;
InChIKeyKUWUGCJSBBJJQM-CFGLSBJVSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 54.30
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

6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
(3E,5Z)-5-ethylsulfanyl-6,7-dimethyl-3-(trifluoromethyl)octa-1,3,5-triene
CID 146633819
(2E,4E)-2-ethenylsulfanyl-3-(trifluoromethyl)hexa-2,4-diene
CID 166981328
4-(2,2-Difluoroethylsulfanyl)-1,2-dimethylbenzene-5-ide;ethane;tungsten;yttrium
CID 157860641
4-(2,2-Difluoroethylsulfanyl)-1,2-dimethylbenzene-5-ide;tungsten;yttrium
CID 160340672
2,2-Difluoroethyl-(3,4-dimethylbenzene-6-id-1-yl)-methylidene-lambda4-sulfane;tungsten;yttrium
CID 161008663

Frequently Asked Questions

What is the IUPAC name of (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium?
The IUPAC name of (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium (CID 160952771) is (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium.
What is the SMILES notation for (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium?
The canonical SMILES for (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium is CC.[2H]c1cc(S(=C)C[C-](F)F)[c-]cc1C.[W].[Y].
What is the InChIKey of (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium?
The InChIKey is KUWUGCJSBBJJQM-CFGLSBJVSA-N. The full InChI is InChI=1S/C10H10F2S.C2H6.W.Y/c1-8-3-5-9(6-4-8)13(2)7-10(11)12;1-2;;/h3-5H,2,7H2,1H3;1-2H3;;/q-2;;;/i3D;;;.
What are the key properties of (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium?
(3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium has a molecular weight of 504.08 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-deuterio-4-methylbenzene-6-id-1-yl)-(2,2-difluoroethyl)-methylidene-λ4-sulfane;ethane;tungsten;yttrium is sourced from PubChem (CID 160952771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).