sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate

C12H19N2NaO3S — CID 102240083

IUPACsodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
SMILESCCSCC1(CCC(C)C)C(=O)NC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C12H20N2O3S.Na/c1-4-18-7-12(6-5-8(2)3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyHYBLXXYPGGMTAO-UHFFFAOYSA-M
MW294.35 g/mol
LogP-1.83
Rot. Bonds6

About sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate

sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate (PubChem CID 102240083) has the molecular formula C12H19N2NaO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Namesodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
PubChem CID102240083
Molecular FormulaC12H19N2NaO3S
Molecular Weight294.35 g/mol
Exact Mass294.10
IUPAC Namesodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate
SMILESCCSCC1(CCC(C)C)C(=O)NC(=O)N=C1[O-].[Na+]
InChIInChI=1S/C12H20N2O3S.Na/c1-4-18-7-12(6-5-8(2)3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyHYBLXXYPGGMTAO-UHFFFAOYSA-M
XLogP-1.83
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 5-butyl-5-(ethylsulfanylmethyl)-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703920
sodium 5-ethyl-5-(1-ethylsulfanylethyl)-2,6-dioxopyrimidin-4-olate
CID 102240036
sodium 5-ethyl-5-(3-methylbutyl)-4,6-dioxo-1H-pyrimidine-2-thiolate
CID 90476454
5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione;hydrofluoride
CID 70470534
sodium 5-but-3-enyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 54606407
sodium 2,6-dioxo-5-(2-phenylethyl)-5-propylpyrimidin-4-olate
CID 102240122
sodium 5-ethyl-5-(3-methylbutyl)pyrimidin-3-ide-2,4,6-trione
CID 13389383
5-(hydroxymethyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 14242291
5-(3-fluoropropyl)-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 89447709
sodium 5-ethyl-4,6-dioxo-5-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703878
sodium 5-ethyl-4,6-dioxo-5-(propylsulfanylmethyl)-1H-pyrimidin-2-olate
CID 23703968
sodium 1-(2-ethoxy-2-oxoethyl)-5-(3-methylbutyl)-2,6-dioxo-5-prop-2-enylpyrimidin-4-olate
CID 138401262

Frequently Asked Questions

What is the IUPAC name of sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate?
The IUPAC name of sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate (CID 102240083) is sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate is CCSCC1(CCC(C)C)C(=O)NC(=O)N=C1[O-].[Na+].
What is the InChIKey of sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate?
The InChIKey is HYBLXXYPGGMTAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20N2O3S.Na/c1-4-18-7-12(6-5-8(2)3)9(15)13-11(17)14-10(12)16;/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17);/q;+1/p-1.
What are the key properties of sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate?
sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate has a molecular weight of 294.35 g/mol, XLogP of -1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(ethylsulfanylmethyl)-5-(3-methylbutyl)-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 102240083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).