2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium

C11H13BrF2SWY-2 — CID 158810328

IUPAC2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1Br.[W].[Y]
InChIInChI=1S/C9H7BrF2S.C2H6.W.Y/c1-6-2-3-7(4-8(6)10)13-5-9(11)12;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyLANCLTCYVCTYCO-UHFFFAOYSA-N
MW567.94 g/mol
LogP5.10
Rot. Bonds3

About 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium

2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium (PubChem CID 158810328) has the molecular formula C11H13BrF2SWY-2 and a molecular weight of 567.94 g/mol. Its IUPAC name is 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium.

Molecular Properties

Compound Name2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium
PubChem CID158810328
Molecular FormulaC11H13BrF2SWY-2
Molecular Weight567.94 g/mol
Exact Mass566.85
IUPAC Name2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1Br.[W].[Y]
InChIInChI=1S/C9H7BrF2S.C2H6.W.Y/c1-6-2-3-7(4-8(6)10)13-5-9(11)12;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyLANCLTCYVCTYCO-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.94
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-5-ethylsulfanyl-1-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 163468337
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 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The IUPAC name of 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium (CID 158810328) is 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium.
What is the SMILES notation for 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The canonical SMILES for 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium is CC.Cc1c[c-]c(SC[C-](F)F)cc1Br.[W].[Y].
What is the InChIKey of 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The InChIKey is LANCLTCYVCTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2S.C2H6.W.Y/c1-6-2-3-7(4-8(6)10)13-5-9(11)12;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;.
What are the key properties of 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium has a molecular weight of 567.94 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,2-difluoroethylsulfanyl)-1-methylbenzene-5-ide;ethane;tungsten;yttrium is sourced from PubChem (CID 158810328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).