cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium

C10H10F3N3OS — CID 87437025

IUPACcyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)/[N+](C#N)=S(\C)[O-]
InChIInChI=1S/C10H10F3N3OS/c1-7(16(6-14)18(2)17)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18?/m0/s1
InChIKeyULRZXALEWPTXPH-QNUGLTPUSA-N
MW277.27 g/mol
LogP2.22
Rot. Bonds2

About cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium

cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium (PubChem CID 87437025) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium.

Molecular Properties

Compound Namecyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
PubChem CID87437025
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Namecyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
SMILESC[C@@H](c1ccc(C(F)(F)F)nc1)/[N+](C#N)=S(\C)[O-]
InChIInChI=1S/C10H10F3N3OS/c1-7(16(6-14)18(2)17)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18?/m0/s1
InChIKeyULRZXALEWPTXPH-QNUGLTPUSA-N
XLogP2.22
TPSA62.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium 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

5-(1-iodoethyl)-2-(trifluoromethyl)pyridine
CID 142294771
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 164715814
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263
5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
CID 87392243
1-[6-(trifluoromethyl)-3-pyridinyl]ethylhydrazine;hydrochloride
CID 137356558
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
CID 166650530
4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
CID 76564101
2-(4,4-difluoropiperidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 58227969
[[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 158337114
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957
5-(1-phenylpropyl)-2-(trifluoromethyl)pyridine
CID 142219929

Frequently Asked Questions

What is the IUPAC name of cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium?
The IUPAC name of cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium (CID 87437025) is cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium.
What is the SMILES notation for cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium?
The canonical SMILES for cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium is C[C@@H](c1ccc(C(F)(F)F)nc1)/[N+](C#N)=S(\C)[O-].
What is the InChIKey of cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium?
The InChIKey is ULRZXALEWPTXPH-QNUGLTPUSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c1-7(16(6-14)18(2)17)8-3-4-9(15-5-8)10(11,12)13/h3-5,7H,1-2H3/t7-,18?/m0/s1.
What are the key properties of cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium?
cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium has a molecular weight of 277.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[methyl(oxido)-λ4-sulfanylidene]-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium is sourced from PubChem (CID 87437025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).