ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate

C14H23NO2S — CID 43618384

IUPACethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
SMILESCCCC1CCC(C#N)C(SCC(=O)OCC)C1
InChIInChI=1S/C14H23NO2S/c1-3-5-11-6-7-12(9-15)13(8-11)18-10-14(16)17-4-2/h11-13H,3-8,10H2,1-2H3
InChIKeyOHJZPJJSQJJREU-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate

ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate (PubChem CID 43618384) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
PubChem CID43618384
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
SMILESCCCC1CCC(C#N)C(SCC(=O)OCC)C1
InChIInChI=1S/C14H23NO2S/c1-3-5-11-6-7-12(9-15)13(8-11)18-10-14(16)17-4-2/h11-13H,3-8,10H2,1-2H3
InChIKeyOHJZPJJSQJJREU-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 43446086
2-(2-Methoxyethylsulfanyl)-4-propylcyclohexane-1-carbonitrile
CID 43446091
Methyl 3-(2-cyano-5-propylcyclohexyl)sulfanylpropanoate
CID 43617789
Methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
CID 43617793
Methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
CID 43617794
Methyl 3-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylpropanoate
CID 43617795
Methyl 3-(5-tert-butyl-2-cyanocyclohexyl)sulfanylpropanoate
CID 43617796
Methyl 3-(2-cyanocyclohexyl)sulfanylpropanoate
CID 43617797
Methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
CID 43618050
Methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
CID 43618054
Methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
CID 43618055
Methyl 2-[2-cyano-5-(2-methylbutan-2-yl)cyclohexyl]sulfanylacetate
CID 43618056

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate (CID 43618384) is ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate is CCCC1CCC(C#N)C(SCC(=O)OCC)C1.
What is the InChIKey of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The InChIKey is OHJZPJJSQJJREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-5-11-6-7-12(9-15)13(8-11)18-10-14(16)17-4-2/h11-13H,3-8,10H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate has a molecular weight of 269.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).