ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate

C13H18N2O4S2 — CID 2325642

IUPACethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)nc(SCC(=O)OCC)n1
InChIInChI=1S/C13H18N2O4S2/c1-4-18-11(16)7-20-10-6-9(3)14-13(15-10)21-8-12(17)19-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyLTZGOJTWKACYFI-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.10
Rot. Bonds8

About ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate (PubChem CID 2325642) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate
PubChem CID2325642
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C)nc(SCC(=O)OCC)n1
InChIInChI=1S/C13H18N2O4S2/c1-4-18-11(16)7-20-10-6-9(3)14-13(15-10)21-8-12(17)19-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyLTZGOJTWKACYFI-UHFFFAOYSA-N
XLogP2.10
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate (CID 2325642) is ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(C)nc(SCC(=O)OCC)n1.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is LTZGOJTWKACYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-4-18-11(16)7-20-10-6-9(3)14-13(15-10)21-8-12(17)19-5-2/h6H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 330.43 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 2325642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).