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

C10H15N2NaO3S — CID 23716036

IUPACsodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCCCCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3S.Na/c1-3-4-5-16-6-10(2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyUYJVOZRFXSYETE-UHFFFAOYSA-M
MW266.30 g/mol
LogP-1.32
Rot. Bonds5

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

sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23716036) has the molecular formula C10H15N2NaO3S and a molecular weight of 266.30 g/mol. Its IUPAC name is sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
PubChem CID23716036
Molecular FormulaC10H15N2NaO3S
Molecular Weight266.30 g/mol
Exact Mass266.07
IUPAC Namesodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione
SMILESCCCCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C10H16N2O3S.Na/c1-3-4-5-16-6-10(2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyUYJVOZRFXSYETE-UHFFFAOYSA-M
XLogP-1.32
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione (CID 23716036) is sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione is CCCCSCC1(C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is UYJVOZRFXSYETE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O3S.Na/c1-3-4-5-16-6-10(2)7(13)11-9(15)12-8(10)14;/h3-6H2,1-2H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 266.30 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(butylsulfanylmethyl)-5-methylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23716036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).