2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one

C12H6F6N2O3S2 — CID 139907634

IUPAC2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O3S2/c13-11(14,15)8-5-9(21)20(10(24)19-8)6-1-3-7(4-2-6)25(22,23)12(16,17)18/h1-5H,(H,19,24)
InChIKeyMREACOFQGSZPPD-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.21
Rot. Bonds2

About 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one

2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one (PubChem CID 139907634) has the molecular formula C12H6F6N2O3S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one
PubChem CID139907634
Molecular FormulaC12H6F6N2O3S2
Molecular Weight404.31 g/mol
Exact Mass403.97
IUPAC Name2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H6F6N2O3S2/c13-11(14,15)8-5-9(21)20(10(24)19-8)6-1-3-7(4-2-6)25(22,23)12(16,17)18/h1-5H,(H,19,24)
InChIKeyMREACOFQGSZPPD-UHFFFAOYSA-N
XLogP3.21
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one (CID 139907634) is 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one is O=c1cc(C(F)(F)F)[nH]c(=S)n1-c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one?
The InChIKey is MREACOFQGSZPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O3S2/c13-11(14,15)8-5-9(21)20(10(24)19-8)6-1-3-7(4-2-6)25(22,23)12(16,17)18/h1-5H,(H,19,24).
What are the key properties of 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one?
2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one has a molecular weight of 404.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(trifluoromethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 139907634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).