cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium

C10H11F3N3OS+ — CID 89421463

IUPACcyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium
SMILESCC/S(O)=[N+](/C#N)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3OS/c1-2-18(17)16(7-14)6-8-3-4-9(15-5-8)10(11,12)13/h3-5H,2,6H2,1H3/p+1
InChIKeyWUZAUMRXHKJYAS-UHFFFAOYSA-O
MW278.28 g/mol
LogP2.39
Rot. Bonds3

About cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium

cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium (PubChem CID 89421463) has the molecular formula C10H11F3N3OS+ and a molecular weight of 278.28 g/mol. Its IUPAC name is cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium.

Molecular Properties

Compound Namecyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium
PubChem CID89421463
Molecular FormulaC10H11F3N3OS+
Molecular Weight278.28 g/mol
Exact Mass278.06
IUPAC Namecyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium
SMILESCC/S(O)=[N+](/C#N)Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3OS/c1-2-18(17)16(7-14)6-8-3-4-9(15-5-8)10(11,12)13/h3-5H,2,6H2,1H3/p+1
InChIKeyWUZAUMRXHKJYAS-UHFFFAOYSA-O
XLogP2.39
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.39
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium?
The IUPAC name of cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium (CID 89421463) is cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium.
What is the SMILES notation for cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium?
The canonical SMILES for cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium is CC/S(O)=[N+](/C#N)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium?
The InChIKey is WUZAUMRXHKJYAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H10F3N3OS/c1-2-18(17)16(7-14)6-8-3-4-9(15-5-8)10(11,12)13/h3-5H,2,6H2,1H3/p+1.
What are the key properties of cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium?
cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium has a molecular weight of 278.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[ethyl(hydroxy)-λ4-sulfanylidene]-[[6-(trifluoromethyl)-3-pyridinyl]methyl]azanium is sourced from PubChem (CID 89421463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).