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

C12H16N2O4S2 — CID 13350612

IUPACethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(SCC(=O)OCC)ncn1
InChIInChI=1S/C12H16N2O4S2/c1-3-17-11(15)6-19-9-5-10(14-8-13-9)20-7-12(16)18-4-2/h5,8H,3-4,6-7H2,1-2H3
InChIKeyRQWJQULTNIRFSI-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.79
Rot. Bonds8

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

ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate (PubChem CID 13350612) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
PubChem CID13350612
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Nameethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(SCC(=O)OCC)ncn1
InChIInChI=1S/C12H16N2O4S2/c1-3-17-11(15)6-19-9-5-10(14-8-13-9)20-7-12(16)18-4-2/h5,8H,3-4,6-7H2,1-2H3
InChIKeyRQWJQULTNIRFSI-UHFFFAOYSA-N
XLogP1.79
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl (2-pyrimidinylthio)acetate
CID 6465581
Acetic acid, ((6-(1-piperidinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 56946
Acetic acid, ((6-(dimethylamino)-4-pyrimidinyl)thio)-, methyl ester
CID 3024452
Acetic acid, ((6-(4-morpholinyl)-4-pyrimidinyl)thio)-, methyl ester
CID 3024453
Methyl 3-((2-chloropyrimidin-4-yl)sulfanyl)propanoate
CID 60726932
1-({2-[(2-Oxopropyl)sulfanyl]pyrimidin-4-yl}sulfanyl)propan-2-one
CID 16644568
2-[2-(Carboxymethylthio)pyrimidin-4-ylthio]acetic acid
CID 24321007
(6-Chloro-4-pyrimidinylthio)acetic acid ethyl ester
CID 12617581
Ethyl fluoro(4-pyrimidinylsulfanyl)acetate
CID 14944016
4-Fluoro-6-(2-methoxyethylsulfanyl)pyrimidine
CID 115417325
Methyl 3-(6-fluoropyrimidin-4-yl)sulfanylpropanoate
CID 115417330
Methyl 2-(6-fluoropyrimidin-4-yl)sulfanylacetate
CID 115417331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate (CID 13350612) is ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(SCC(=O)OCC)ncn1.
What is the InChIKey of ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate?
The InChIKey is RQWJQULTNIRFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-3-17-11(15)6-19-9-5-10(14-8-13-9)20-7-12(16)18-4-2/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate?
ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate has a molecular weight of 316.40 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 13350612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).