3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H5F5N2OS — CID 117063925

IUPAC3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=S
InChIInChI=1S/C7H5F5N2OS/c1-14-4(15)2-3(13-5(14)16)6(8,9)7(10,11)12/h2H,1H3,(H,13,16)
InChIKeyDBEMGVOVHNLSIQ-UHFFFAOYSA-N
MW260.19 g/mol
LogP2.10
Rot. Bonds1

About 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one

3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 117063925) has the molecular formula C7H5F5N2OS and a molecular weight of 260.19 g/mol. Its IUPAC name is 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID117063925
Molecular FormulaC7H5F5N2OS
Molecular Weight260.19 g/mol
Exact Mass260.00
IUPAC Name3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCn1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=S
InChIInChI=1S/C7H5F5N2OS/c1-14-4(15)2-3(13-5(14)16)6(8,9)7(10,11)12/h2H,1H3,(H,13,16)
InChIKeyDBEMGVOVHNLSIQ-UHFFFAOYSA-N
XLogP2.10
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 117063925) is 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cn1c(=O)cc(C(F)(F)C(F)(F)F)[nH]c1=S.
What is the InChIKey of 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is DBEMGVOVHNLSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F5N2OS/c1-14-4(15)2-3(13-5(14)16)6(8,9)7(10,11)12/h2H,1H3,(H,13,16).
What are the key properties of 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 260.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 117063925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).