sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione

C8H11N2NaO3S — CID 23704127

IUPACsodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C8H12N2O3S.Na/c1-3-14-4-8(2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKeyXLEIFOGGIWQNQE-UHFFFAOYSA-M
MW238.24 g/mol
LogP-2.10
Rot. Bonds3

About sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione

sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23704127) has the molecular formula C8H11N2NaO3S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
PubChem CID23704127
Molecular FormulaC8H11N2NaO3S
Molecular Weight238.24 g/mol
Exact Mass238.04
IUPAC Namesodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C8H12N2O3S.Na/c1-3-14-4-8(2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
InChIKeyXLEIFOGGIWQNQE-UHFFFAOYSA-M
XLogP-2.10
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione (CID 23704127) is sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione is CCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is XLEIFOGGIWQNQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N2O3S.Na/c1-3-14-4-8(2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 238.24 g/mol, XLogP of -2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(ethylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).