cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium

C11H11F5N3OS+ — CID 87392144

IUPACcyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium
SMILESC/S(O)=[N+](/C#N)CCc1ccc(C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C11H10F5N3OS/c1-21(20)19(7-17)5-4-8-2-3-9(18-6-8)10(12,13)11(14,15)16/h2-3,6H,4-5H2,1H3/p+1
InChIKeyGJHFSXSNXHXBAU-UHFFFAOYSA-O
MW328.29 g/mol
LogP2.68
Rot. Bonds4

About cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium

cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium (PubChem CID 87392144) has the molecular formula C11H11F5N3OS+ and a molecular weight of 328.29 g/mol. Its IUPAC name is cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium.

Molecular Properties

Compound Namecyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium
PubChem CID87392144
Molecular FormulaC11H11F5N3OS+
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC Namecyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium
SMILESC/S(O)=[N+](/C#N)CCc1ccc(C(F)(F)C(F)(F)F)nc1
InChIInChI=1S/C11H10F5N3OS/c1-21(20)19(7-17)5-4-8-2-3-9(18-6-8)10(12,13)11(14,15)16/h2-3,6H,4-5H2,1H3/p+1
InChIKeyGJHFSXSNXHXBAU-UHFFFAOYSA-O
XLogP2.68
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium with MolForge

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Related Compounds

cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium
CID 89421463
cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
CID 90020042
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 59218617
5-(3-iodopropyl)-2-(trifluoromethyl)pyridine
CID 54758386
[6-(1,1-difluoroethyl)-3-pyridinyl]methyl-methyl-methylimino-λ4-sulfane
CID 90049422
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
5-(bromomethyl)-2-(1,1-difluoroethyl)pyridine
CID 59218632
[6-(2-fluoropropan-2-yl)-3-pyridinyl]methanamine
CID 142385904
3-[6-(2-methylsulfanylpropan-2-yl)-3-pyridinyl]propyl thiocyanate
CID 170061695
cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 87437025
5-[(1R)-1-methylsulfanylethyl]-2-(1,1,2,2,2-pentafluoroethyl)pyridine
CID 124566857

Frequently Asked Questions

What is the IUPAC name of cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium?
The IUPAC name of cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium (CID 87392144) is cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium.
What is the SMILES notation for cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium?
The canonical SMILES for cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium is C/S(O)=[N+](/C#N)CCc1ccc(C(F)(F)C(F)(F)F)nc1.
What is the InChIKey of cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium?
The InChIKey is GJHFSXSNXHXBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10F5N3OS/c1-21(20)19(7-17)5-4-8-2-3-9(18-6-8)10(12,13)11(14,15)16/h2-3,6H,4-5H2,1H3/p+1.
What are the key properties of cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium?
cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium has a molecular weight of 328.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[hydroxy(methyl)-λ4-sulfanylidene]-[2-[6-(1,1,2,2,2-pentafluoroethyl)-3-pyridinyl]ethyl]azanium is sourced from PubChem (CID 87392144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).