1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one

C13H8ClF3N2O2S — CID 90825305

IUPAC1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=CC(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c14-7-1-3-8(4-2-7)19-11(21)9(5-6-13(15,16)17)10(20)18-12(19)22/h1-6,21H,(H,18,20,22)
InChIKeyGBXDVTXLSDMVRO-UHFFFAOYSA-N
MW348.73 g/mol
LogP3.83
Rot. Bonds2

About 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one

1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one (PubChem CID 90825305) has the molecular formula C13H8ClF3N2O2S and a molecular weight of 348.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
PubChem CID90825305
Molecular FormulaC13H8ClF3N2O2S
Molecular Weight348.73 g/mol
Exact Mass347.99
IUPAC Name1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=CC(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2S/c14-7-1-3-8(4-2-7)19-11(21)9(5-6-13(15,16)17)10(20)18-12(19)22/h1-6,21H,(H,18,20,22)
InChIKeyGBXDVTXLSDMVRO-UHFFFAOYSA-N
XLogP3.83
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.73
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one (CID 90825305) is 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Cl)cc2)c(O)c1C=CC(F)(F)F.
What is the InChIKey of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one?
The InChIKey is GBXDVTXLSDMVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2S/c14-7-1-3-8(4-2-7)19-11(21)9(5-6-13(15,16)17)10(20)18-12(19)22/h1-6,21H,(H,18,20,22).
What are the key properties of 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one?
1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one has a molecular weight of 348.73 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(3,3,3-trifluoroprop-1-enyl)pyrimidin-4-one is sourced from PubChem (CID 90825305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).