2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one

C10H5F3N2OS — CID 62813465

IUPAC2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one
SMILESO=c1ccn(-c2cc(F)cc(F)c2F)c(=S)[nH]1
InChIInChI=1S/C10H5F3N2OS/c11-5-3-6(12)9(13)7(4-5)15-2-1-8(16)14-10(15)17/h1-4H,(H,14,16,17)
InChIKeyXPSKEVFWEVKEGE-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.31
Rot. Bonds1

About 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one

2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one (PubChem CID 62813465) has the molecular formula C10H5F3N2OS and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one
PubChem CID62813465
Molecular FormulaC10H5F3N2OS
Molecular Weight258.22 g/mol
Exact Mass258.01
IUPAC Name2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one
SMILESO=c1ccn(-c2cc(F)cc(F)c2F)c(=S)[nH]1
InChIInChI=1S/C10H5F3N2OS/c11-5-3-6(12)9(13)7(4-5)15-2-1-8(16)14-10(15)17/h1-4H,(H,14,16,17)
InChIKeyXPSKEVFWEVKEGE-UHFFFAOYSA-N
XLogP2.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one (CID 62813465) is 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one is O=c1ccn(-c2cc(F)cc(F)c2F)c(=S)[nH]1.
What is the InChIKey of 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one?
The InChIKey is XPSKEVFWEVKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2OS/c11-5-3-6(12)9(13)7(4-5)15-2-1-8(16)14-10(15)17/h1-4H,(H,14,16,17).
What are the key properties of 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one?
2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one has a molecular weight of 258.22 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1-(2,3,5-trifluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 62813465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).