[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium

C16H15F3NO2S+ — CID 129016306

IUPAC[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(C)c(Sc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F3NO2S/c1-10-8-13(20(21)22-3)9-11(2)15(10)23-14-6-4-12(5-7-14)16(17,18)19/h4-9H,1-3H3/q+1
InChIKeyHUAGCDXINOTJOB-UHFFFAOYSA-N
MW342.36 g/mol
LogP5.45
Rot. Bonds4

About [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium

[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium (PubChem CID 129016306) has the molecular formula C16H15F3NO2S+ and a molecular weight of 342.36 g/mol. Its IUPAC name is [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium
PubChem CID129016306
Molecular FormulaC16H15F3NO2S+
Molecular Weight342.36 g/mol
Exact Mass342.08
IUPAC Name[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(C)c(Sc2ccc(C(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F3NO2S/c1-10-8-13(20(21)22-3)9-11(2)15(10)23-14-6-4-12(5-7-14)16(17,18)19/h4-9H,1-3H3/q+1
InChIKeyHUAGCDXINOTJOB-UHFFFAOYSA-N
XLogP5.45
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium?
The IUPAC name of [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium (CID 129016306) is [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium?
The canonical SMILES for [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(C)c(Sc2ccc(C(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium?
The InChIKey is HUAGCDXINOTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3NO2S/c1-10-8-13(20(21)22-3)9-11(2)15(10)23-14-6-4-12(5-7-14)16(17,18)19/h4-9H,1-3H3/q+1.
What are the key properties of [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium?
[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium has a molecular weight of 342.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 129016306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).