5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione

C5H3F3N2O3S — CID 71360638

IUPAC5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(SC(F)(F)F)C(=O)N1
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14-1-2(11)9-4(13)10-3(1)12/h1H,(H2,9,10,11,12,13)
InChIKeyJOFDJCALHCLGRJ-UHFFFAOYSA-N
MW228.15 g/mol
LogP-0.03
Rot. Bonds1

About 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione

5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione (PubChem CID 71360638) has the molecular formula C5H3F3N2O3S and a molecular weight of 228.15 g/mol. Its IUPAC name is 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione
PubChem CID71360638
Molecular FormulaC5H3F3N2O3S
Molecular Weight228.15 g/mol
Exact Mass227.98
IUPAC Name5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(SC(F)(F)F)C(=O)N1
InChIInChI=1S/C5H3F3N2O3S/c6-5(7,8)14-1-2(11)9-4(13)10-3(1)12/h1H,(H2,9,10,11,12,13)
InChIKeyJOFDJCALHCLGRJ-UHFFFAOYSA-N
XLogP-0.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione 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 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione (CID 71360638) is 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(SC(F)(F)F)C(=O)N1.
What is the InChIKey of 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JOFDJCALHCLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O3S/c6-5(7,8)14-1-2(11)9-4(13)10-3(1)12/h1H,(H2,9,10,11,12,13).
What are the key properties of 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione?
5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 228.15 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfanyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 71360638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).