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

C8H3F9N2OS — CID 125495426

IUPAC6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C8H3F9N2OS/c9-5(10,2-1-3(20)19-4(21)18-2)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)
InChIKeyHTNMUFBXPAVNBZ-UHFFFAOYSA-N
MW346.17 g/mol
LogP3.36
Rot. Bonds3

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

6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 125495426) has the molecular formula C8H3F9N2OS and a molecular weight of 346.17 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID125495426
Molecular FormulaC8H3F9N2OS
Molecular Weight346.17 g/mol
Exact Mass345.98
IUPAC Name6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1
InChIInChI=1S/C8H3F9N2OS/c9-5(10,2-1-3(20)19-4(21)18-2)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21)
InChIKeyHTNMUFBXPAVNBZ-UHFFFAOYSA-N
XLogP3.36
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 125495426) is 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is HTNMUFBXPAVNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F9N2OS/c9-5(10,2-1-3(20)19-4(21)18-2)6(11,12)7(13,14)8(15,16)17/h1H,(H2,18,19,20,21).
What are the key properties of 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 346.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 125495426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).