2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one

C11H9FN2O2S — CID 66071418

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CSc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H9FN2O2S/c12-7-2-1-3-8(4-7)17-6-9-13-10(15)5-11(16)14-9/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyZMONOQLJQGKPMB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.91
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66071418) has the molecular formula C11H9FN2O2S and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66071418
Molecular FormulaC11H9FN2O2S
Molecular Weight252.27 g/mol
Exact Mass252.04
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1cc(O)nc(CSc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H9FN2O2S/c12-7-2-1-3-8(4-7)17-6-9-13-10(15)5-11(16)14-9/h1-5H,6H2,(H2,13,14,15,16)
InChIKeyZMONOQLJQGKPMB-UHFFFAOYSA-N
XLogP1.91
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one (CID 66071418) is 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one is O=c1cc(O)nc(CSc2cccc(F)c2)[nH]1.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is ZMONOQLJQGKPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O2S/c12-7-2-1-3-8(4-7)17-6-9-13-10(15)5-11(16)14-9/h1-5H,6H2,(H2,13,14,15,16).
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 252.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66071418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).