methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate

C13H21NO2S — CID 43617794

IUPACmethyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
SMILESCCC1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C13H21NO2S/c1-3-10-4-5-11(9-14)12(8-10)17-7-6-13(15)16-2/h10-12H,3-8H2,1-2H3
InChIKeyPXZAXFYBADGQSE-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.00
Rot. Bonds5

About methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate

methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate (PubChem CID 43617794) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
PubChem CID43617794
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate
SMILESCCC1CCC(C#N)C(SCCC(=O)OC)C1
InChIInChI=1S/C13H21NO2S/c1-3-10-4-5-11(9-14)12(8-10)17-7-6-13(15)16-2/h10-12H,3-8H2,1-2H3
InChIKeyPXZAXFYBADGQSE-UHFFFAOYSA-N
XLogP3.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(5-methyl-2-propan-2-ylcyclohexyl)sulfanylpropanoate
CID 176571455
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-cyanocycloheptyl)sulfanylpropanoate
CID 43617791
Methyl 3-(2-cyano-5-methylcyclohexyl)sulfanylpropanoate
CID 43617793
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-cyanocycloheptyl)sulfanylacetate
CID 43618052
Methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
CID 43618054

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate (CID 43617794) is methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate is CCC1CCC(C#N)C(SCCC(=O)OC)C1.
What is the InChIKey of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate?
The InChIKey is PXZAXFYBADGQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-10-4-5-11(9-14)12(8-10)17-7-6-13(15)16-2/h10-12H,3-8H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate?
methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate has a molecular weight of 255.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 43617794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).