ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate

C11H13ClN3O2S2+ — CID 90713152

IUPACethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)[n+](C)c(Cl)c1C#N
InChIInChI=1S/C11H13ClN3O2S2/c1-4-17-8(16)6-19-10-7(5-13)9(12)15(2)11(14-10)18-3/h4,6H2,1-3H3/q+1
InChIKeySJBZLYKRPOQRSD-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate

ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate (PubChem CID 90713152) has the molecular formula C11H13ClN3O2S2+ and a molecular weight of 318.83 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate
PubChem CID90713152
Molecular FormulaC11H13ClN3O2S2+
Molecular Weight318.83 g/mol
Exact Mass318.01
IUPAC Nameethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)[n+](C)c(Cl)c1C#N
InChIInChI=1S/C11H13ClN3O2S2/c1-4-17-8(16)6-19-10-7(5-13)9(12)15(2)11(14-10)18-3/h4,6H2,1-3H3/q+1
InChIKeySJBZLYKRPOQRSD-UHFFFAOYSA-N
XLogP1.81
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate with MolForge

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Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
Ethyl 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)propanoate
CID 3743811
Methyl 2-[5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyrimidin-4-yl]sulfanylacetate
CID 21770184
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
(4,6-Dichloro-5-methyl-2-pyrimidinylthio)acetic acid, ethyl ester
CID 86733085
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
CID 87339774
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetic acid
CID 87425786
4-[4-Chloro-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanylpyrimidin-2-yl]sulfanylbutyl 2-sulfanylacetate
CID 91240132
Methoxymethane;methyl 2-[5-cyano-6-(2-oxoethylsulfanyl)pyrimidin-4-yl]sulfanylacetate
CID 143159708
2-(5-Cyano-6-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid;methyl formate
CID 143426627

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate (CID 90713152) is ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate is CCOC(=O)CSc1nc(SC)[n+](C)c(Cl)c1C#N.
What is the InChIKey of ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate?
The InChIKey is SJBZLYKRPOQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN3O2S2/c1-4-17-8(16)6-19-10-7(5-13)9(12)15(2)11(14-10)18-3/h4,6H2,1-3H3/q+1.
What are the key properties of ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate has a molecular weight of 318.83 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-cyano-1-methyl-2-methylsulfanylpyrimidin-1-ium-4-yl)sulfanylacetate is sourced from PubChem (CID 90713152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).