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

C10H10ClN3O2S2 — CID 86617251

IUPACethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C#N
InChIInChI=1S/C10H10ClN3O2S2/c1-3-16-7(15)5-18-9-6(4-12)8(11)13-10(14-9)17-2/h3,5H2,1-2H3
InChIKeyYHCIUASKTRVLKD-UHFFFAOYSA-N
MW303.80 g/mol
LogP2.38
Rot. Bonds5

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

ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 86617251) has the molecular formula C10H10ClN3O2S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID86617251
Molecular FormulaC10H10ClN3O2S2
Molecular Weight303.80 g/mol
Exact Mass302.99
IUPAC Nameethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C#N
InChIInChI=1S/C10H10ClN3O2S2/c1-3-16-7(15)5-18-9-6(4-12)8(11)13-10(14-9)17-2/h3,5H2,1-2H3
InChIKeyYHCIUASKTRVLKD-UHFFFAOYSA-N
XLogP2.38
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 86617251) is ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1nc(SC)nc(Cl)c1C#N.
What is the InChIKey of ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is YHCIUASKTRVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2S2/c1-3-16-7(15)5-18-9-6(4-12)8(11)13-10(14-9)17-2/h3,5H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 303.80 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 86617251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).