sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate

C10H13N2NaO3S — CID 23703878

IUPACsodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
SMILESC=CCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3H,1,4-6H2,2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyYTECVTVOOABYOO-UHFFFAOYSA-M
MW264.28 g/mol
LogP-3.32
Rot. Bonds5

About sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate

sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate (PubChem CID 23703878) has the molecular formula C10H13N2NaO3S and a molecular weight of 264.28 g/mol. Its IUPAC name is sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate.

Molecular Properties

Compound Namesodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
PubChem CID23703878
Molecular FormulaC10H13N2NaO3S
Molecular Weight264.28 g/mol
Exact Mass264.05
IUPAC Namesodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
SMILESC=CCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+]
InChIInChI=1S/C10H14N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3H,1,4-6H2,2H3,(H2,11,12,13,14,15);/q;+1/p-1
InChIKeyYTECVTVOOABYOO-UHFFFAOYSA-M
XLogP-3.32
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-3.32
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate?
The IUPAC name of sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate (CID 23703878) is sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate.
What is the SMILES notation for sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate?
The canonical SMILES for sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate is C=CCSCC1(CC)C(=O)N=C([O-])NC1=O.[Na+].
What is the InChIKey of sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate?
The InChIKey is YTECVTVOOABYOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N2O3S.Na/c1-3-5-16-6-10(4-2)7(13)11-9(15)12-8(10)14;/h3H,1,4-6H2,2H3,(H2,11,12,13,14,15);/q;+1/p-1.
What are the key properties of sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate?
sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate has a molecular weight of 264.28 g/mol, XLogP of -3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate is sourced from PubChem (CID 23703878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).