[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium

C12H14FN2O3S+ — CID 24869455

IUPAC[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium
SMILESC[S+](C)C1C(=O)NC(=O)N(c2ccccc2F)C1O
InChIInChI=1S/C12H13FN2O3S/c1-19(2)9-10(16)14-12(18)15(11(9)17)8-6-4-3-5-7(8)13/h3-6,9,11,17H,1-2H3/p+1
InChIKeyFZASVJDFPUPSCH-UHFFFAOYSA-O
MW285.32 g/mol
LogP0.45
Rot. Bonds2

About [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium

[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium (PubChem CID 24869455) has the molecular formula C12H14FN2O3S+ and a molecular weight of 285.32 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium
PubChem CID24869455
Molecular FormulaC12H14FN2O3S+
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium
SMILESC[S+](C)C1C(=O)NC(=O)N(c2ccccc2F)C1O
InChIInChI=1S/C12H13FN2O3S/c1-19(2)9-10(16)14-12(18)15(11(9)17)8-6-4-3-5-7(8)13/h3-6,9,11,17H,1-2H3/p+1
InChIKeyFZASVJDFPUPSCH-UHFFFAOYSA-O
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium?
The IUPAC name of [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium (CID 24869455) is [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium.
What is the SMILES notation for [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium?
The canonical SMILES for [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium is C[S+](C)C1C(=O)NC(=O)N(c2ccccc2F)C1O.
What is the InChIKey of [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium?
The InChIKey is FZASVJDFPUPSCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13FN2O3S/c1-19(2)9-10(16)14-12(18)15(11(9)17)8-6-4-3-5-7(8)13/h3-6,9,11,17H,1-2H3/p+1.
What are the key properties of [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium?
[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium has a molecular weight of 285.32 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium is sourced from PubChem (CID 24869455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).