2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one

C11H7F3N2O2S — CID 62404667

IUPAC2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)c(=S)[nH]1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)18-8-3-1-7(2-4-8)16-6-5-9(17)15-10(16)19/h1-6H,(H,15,17,19)
InChIKeyDXNAMLKPQGUDGE-UHFFFAOYSA-N
MW288.25 g/mol
LogP2.79
Rot. Bonds2

About 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one

2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one (PubChem CID 62404667) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
PubChem CID62404667
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Name2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
SMILESO=c1ccn(-c2ccc(OC(F)(F)F)cc2)c(=S)[nH]1
InChIInChI=1S/C11H7F3N2O2S/c12-11(13,14)18-8-3-1-7(2-4-8)16-6-5-9(17)15-10(16)19/h1-6H,(H,15,17,19)
InChIKeyDXNAMLKPQGUDGE-UHFFFAOYSA-N
XLogP2.79
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one (CID 62404667) is 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one is O=c1ccn(-c2ccc(OC(F)(F)F)cc2)c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one?
The InChIKey is DXNAMLKPQGUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c12-11(13,14)18-8-3-1-7(2-4-8)16-6-5-9(17)15-10(16)19/h1-6H,(H,15,17,19).
What are the key properties of 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one?
2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one has a molecular weight of 288.25 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one is sourced from PubChem (CID 62404667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).