methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate

C12H15N3O4S2 — CID 143159708

IUPACmethoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC.COC(=O)CSc1ncnc(SCC=O)c1C#N
InChIInChI=1S/C10H9N3O3S2.C2H6O/c1-16-8(15)5-18-10-7(4-11)9(12-6-13-10)17-3-2-14;1-3-2/h2,6H,3,5H2,1H3;1-2H3
InChIKeyFKBFPYKMKZOFGK-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.17
Rot. Bonds6

About methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate

methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 143159708) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID143159708
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Namemethoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC.COC(=O)CSc1ncnc(SCC=O)c1C#N
InChIInChI=1S/C10H9N3O3S2.C2H6O/c1-16-8(15)5-18-10-7(4-11)9(12-6-13-10)17-3-2-14;1-3-2/h2,6H,3,5H2,1H3;1-2H3
InChIKeyFKBFPYKMKZOFGK-UHFFFAOYSA-N
XLogP1.17
TPSA102.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate (CID 143159708) is methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate is COC.COC(=O)CSc1ncnc(SCC=O)c1C#N.
What is the InChIKey of methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is FKBFPYKMKZOFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S2.C2H6O/c1-16-8(15)5-18-10-7(4-11)9(12-6-13-10)17-3-2-14;1-3-2/h2,6H,3,5H2,1H3;1-2H3.
What are the key properties of methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate?
methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 329.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 143159708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).