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

C11H13F2ISWY-2 — CID 159303831

IUPAC4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1I.[W].[Y]
InChIInChI=1S/C9H7F2IS.C2H6.W.Y/c1-6-2-3-7(4-8(6)12)13-5-9(10)11;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyGDFVVKJYWCQFLX-UHFFFAOYSA-N
MW614.94 g/mol
LogP4.94
Rot. Bonds3

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

4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium (PubChem CID 159303831) has the molecular formula C11H13F2ISWY-2 and a molecular weight of 614.94 g/mol. Its IUPAC name is 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium.

Molecular Properties

Compound Name4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium
PubChem CID159303831
Molecular FormulaC11H13F2ISWY-2
Molecular Weight614.94 g/mol
Exact Mass614.83
IUPAC Name4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium
SMILESCC.Cc1c[c-]c(SC[C-](F)F)cc1I.[W].[Y]
InChIInChI=1S/C9H7F2IS.C2H6.W.Y/c1-6-2-3-7(4-8(6)12)13-5-9(10)11;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;
InChIKeyGDFVVKJYWCQFLX-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethylsulfanyl-4-(trifluoromethyl)-1lambda3-iodacyclohexa-1,3,5-triene
CID 142745552
Ethane;2-iodo-1-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene-5-ide;yttrium
CID 161975979
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 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The IUPAC name of 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium (CID 159303831) is 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium.
What is the SMILES notation for 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The canonical SMILES for 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium is CC.Cc1c[c-]c(SC[C-](F)F)cc1I.[W].[Y].
What is the InChIKey of 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
The InChIKey is GDFVVKJYWCQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2IS.C2H6.W.Y/c1-6-2-3-7(4-8(6)12)13-5-9(10)11;1-2;;/h2,4H,5H2,1H3;1-2H3;;/q-2;;;.
What are the key properties of 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium?
4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium has a molecular weight of 614.94 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylsulfanyl)-2-iodo-1-methylbenzene-5-ide;ethane;tungsten;yttrium is sourced from PubChem (CID 159303831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).