oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium

C4H5F3NO2S+ — CID 174701794

IUPACoxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium
SMILESO=[S+]CC(=O)NCC(F)(F)F
InChIInChI=1S/C4H4F3NO2S/c5-4(6,7)2-8-3(9)1-11-10/h1-2H2/p+1
InChIKeyZZTBQJIFZRZXCT-UHFFFAOYSA-O
MW188.15 g/mol
LogP0.09
Rot. Bonds3

About oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium

oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium (PubChem CID 174701794) has the molecular formula C4H5F3NO2S+ and a molecular weight of 188.15 g/mol. Its IUPAC name is oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium.

Molecular Properties

Compound Nameoxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium
PubChem CID174701794
Molecular FormulaC4H5F3NO2S+
Molecular Weight188.15 g/mol
Exact Mass188.00
IUPAC Nameoxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium
SMILESO=[S+]CC(=O)NCC(F)(F)F
InChIInChI=1S/C4H4F3NO2S/c5-4(6,7)2-8-3(9)1-11-10/h1-2H2/p+1
InChIKeyZZTBQJIFZRZXCT-UHFFFAOYSA-O
XLogP0.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium?
The IUPAC name of oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium (CID 174701794) is oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium.
What is the SMILES notation for oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium?
The canonical SMILES for oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium is O=[S+]CC(=O)NCC(F)(F)F.
What is the InChIKey of oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium?
The InChIKey is ZZTBQJIFZRZXCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H4F3NO2S/c5-4(6,7)2-8-3(9)1-11-10/h1-2H2/p+1.
What are the key properties of oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium?
oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium has a molecular weight of 188.15 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanium is sourced from PubChem (CID 174701794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).