2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one

C7H6F4N2OS — CID 176980346

IUPAC2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one
SMILESCC(F)(c1cc(=O)[nH]c(=S)[nH]1)C(F)(F)F
InChIInChI=1S/C7H6F4N2OS/c1-6(8,7(9,10)11)3-2-4(14)13-5(15)12-3/h2H,1H3,(H2,12,13,14,15)
InChIKeyQZLCBFZALRGZIP-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.18
Rot. Bonds1

About 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one

2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one (PubChem CID 176980346) has the molecular formula C7H6F4N2OS and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one
PubChem CID176980346
Molecular FormulaC7H6F4N2OS
Molecular Weight242.20 g/mol
Exact Mass242.01
IUPAC Name2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one
SMILESCC(F)(c1cc(=O)[nH]c(=S)[nH]1)C(F)(F)F
InChIInChI=1S/C7H6F4N2OS/c1-6(8,7(9,10)11)3-2-4(14)13-5(15)12-3/h2H,1H3,(H2,12,13,14,15)
InChIKeyQZLCBFZALRGZIP-UHFFFAOYSA-N
XLogP2.18
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one (CID 176980346) is 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one is CC(F)(c1cc(=O)[nH]c(=S)[nH]1)C(F)(F)F.
What is the InChIKey of 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one?
The InChIKey is QZLCBFZALRGZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4N2OS/c1-6(8,7(9,10)11)3-2-4(14)13-5(15)12-3/h2H,1H3,(H2,12,13,14,15).
What are the key properties of 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one?
2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one has a molecular weight of 242.20 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-(1,1,1,2-tetrafluoropropan-2-yl)-1H-pyrimidin-4-one is sourced from PubChem (CID 176980346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).