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

C11H17N2NaO3S — CID 23716033

IUPACsodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CSC(C)(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3S.Na/c1-5-11(6-17-10(2,3)4)7(14)12-9(16)13-8(11)15;/h5-6H2,1-4H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyBMUQNVDNKCRFOL-UHFFFAOYSA-M
MW280.32 g/mol
LogP-0.93
Rot. Bonds3

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

sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione (PubChem CID 23716033) has the molecular formula C11H17N2NaO3S and a molecular weight of 280.32 g/mol. Its IUPAC name is sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione.

Molecular Properties

Compound Namesodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
PubChem CID23716033
Molecular FormulaC11H17N2NaO3S
Molecular Weight280.32 g/mol
Exact Mass280.09
IUPAC Namesodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione
SMILESCCC1(CSC(C)(C)C)C(=O)[N-]C(=O)NC1=O.[Na+]
InChIInChI=1S/C11H18N2O3S.Na/c1-5-11(6-17-10(2,3)4)7(14)12-9(16)13-8(11)15;/h5-6H2,1-4H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKeyBMUQNVDNKCRFOL-UHFFFAOYSA-M
XLogP-0.93
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.93
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-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione?
The IUPAC name of sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione (CID 23716033) is sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione.
What is the SMILES notation for sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione?
The canonical SMILES for sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione is CCC1(CSC(C)(C)C)C(=O)[N-]C(=O)NC1=O.[Na+].
What is the InChIKey of sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione?
The InChIKey is BMUQNVDNKCRFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3S.Na/c1-5-11(6-17-10(2,3)4)7(14)12-9(16)13-8(11)15;/h5-6H2,1-4H3,(H2,12,13,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione?
sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione has a molecular weight of 280.32 g/mol, XLogP of -0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(tert-butylsulfanylmethyl)-5-ethylpyrimidin-3-ide-2,4,6-trione is sourced from PubChem (CID 23716033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).