cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium

C10H10F3N3O2S — CID 90020042

IUPACcyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=[N+]([O-])C#N
InChIInChI=1S/C10H10F3N3O2S/c1-19(18,16(17)7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyPTVNHRZDTJSJPM-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.73
Rot. Bonds3

About cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium

cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium (PubChem CID 90020042) has the molecular formula C10H10F3N3O2S and a molecular weight of 293.27 g/mol. Its IUPAC name is cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium.

Molecular Properties

Compound Namecyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
PubChem CID90020042
Molecular FormulaC10H10F3N3O2S
Molecular Weight293.27 g/mol
Exact Mass293.04
IUPAC Namecyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium
SMILESCS(=O)(CCc1ccc(C(F)(F)F)nc1)=[N+]([O-])C#N
InChIInChI=1S/C10H10F3N3O2S/c1-19(18,16(17)7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3
InChIKeyPTVNHRZDTJSJPM-UHFFFAOYSA-N
XLogP1.73
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium?
The IUPAC name of cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium (CID 90020042) is cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium.
What is the SMILES notation for cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium?
The canonical SMILES for cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium is CS(=O)(CCc1ccc(C(F)(F)F)nc1)=[N+]([O-])C#N.
What is the InChIKey of cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium?
The InChIKey is PTVNHRZDTJSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2S/c1-19(18,16(17)7-14)5-4-8-2-3-9(15-6-8)10(11,12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium?
cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium has a molecular weight of 293.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[methyl-oxo-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]-oxidoazanium is sourced from PubChem (CID 90020042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).