sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

C13H15N2NaO2S — CID 76970205

IUPACsodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESC=CCC1(C2C=CCCC2)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyGDJWAYOMFZFOTG-UHFFFAOYSA-M
MW286.33 g/mol
LogP-0.78
Rot. Bonds3

About sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione

sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (PubChem CID 76970205) has the molecular formula C13H15N2NaO2S and a molecular weight of 286.33 g/mol. Its IUPAC name is sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.

Molecular Properties

Compound Namesodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
PubChem CID76970205
Molecular FormulaC13H15N2NaO2S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Namesodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione
SMILESC=CCC1(C2C=CCCC2)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIInChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);/q;+1/p-1
InChIKeyGDJWAYOMFZFOTG-UHFFFAOYSA-M
XLogP-0.78
TPSA60.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The IUPAC name of sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione (CID 76970205) is sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione.
What is the SMILES notation for sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The canonical SMILES for sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is C=CCC1(C2C=CCCC2)C(=O)[N-]C(=S)NC1=O.[Na+].
What is the InChIKey of sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
The InChIKey is GDJWAYOMFZFOTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N2O2S.Na/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17;/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18);/q;+1/p-1.
What are the key properties of sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione?
sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione has a molecular weight of 286.33 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidenepyrimidin-3-ide-4,6-dione is sourced from PubChem (CID 76970205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).