5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C9H12N2O2S — CID 3149850

IUPAC5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(CC)c(=O)[nH]1
InChIInChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6(4-2)8(13)11-9/h3H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyINOXEPVWWLHGIL-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.32
Rot. Bonds4

About 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 3149850) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID3149850
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(CC)c(=O)[nH]1
InChIInChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6(4-2)8(13)11-9/h3H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyINOXEPVWWLHGIL-UHFFFAOYSA-N
XLogP1.32
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 3149850) is 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(CC)c(=O)[nH]1.
What is the InChIKey of 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is INOXEPVWWLHGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-3-5-14-9-10-7(12)6(4-2)8(13)11-9/h3H,1,4-5H2,2H3,(H2,10,11,12,13).
What are the key properties of 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 212.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3149850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).