3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one

C9H12N2O2S — CID 135402233

IUPAC3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)cc(=O)n1CC
InChIInChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6-8(13)11(9)4-2/h3,6,12H,1,4-5H2,2H3
InChIKeyGVUFWYWJIICTRE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.25
Rot. Bonds4

About 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one

3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one (PubChem CID 135402233) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
PubChem CID135402233
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one
SMILESC=CCSc1nc(O)cc(=O)n1CC
InChIInChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6-8(13)11(9)4-2/h3,6,12H,1,4-5H2,2H3
InChIKeyGVUFWYWJIICTRE-UHFFFAOYSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The IUPAC name of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one (CID 135402233) is 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one.
What is the SMILES notation for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The canonical SMILES for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one is C=CCSc1nc(O)cc(=O)n1CC.
What is the InChIKey of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
The InChIKey is GVUFWYWJIICTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6-8(13)11(9)4-2/h3,6,12H,1,4-5H2,2H3.
What are the key properties of 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one?
3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one has a molecular weight of 212.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-hydroxy-2-prop-2-enylsulfanylpyrimidin-4-one is sourced from PubChem (CID 135402233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).