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

C13H21NO2S — CID 43618050

IUPACmethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
SMILESCCCC1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C13H21NO2S/c1-3-4-10-5-6-11(8-14)12(7-10)17-9-13(15)16-2/h10-12H,3-7,9H2,1-2H3
InChIKeyAYUSSFSGTREULN-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.00
Rot. Bonds5

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

methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate (PubChem CID 43618050) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
PubChem CID43618050
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate
SMILESCCCC1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C13H21NO2S/c1-3-4-10-5-6-11(8-14)12(7-10)17-9-13(15)16-2/h10-12H,3-7,9H2,1-2H3
InChIKeyAYUSSFSGTREULN-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

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-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-cyanocycloheptyl)sulfanylacetate
CID 43618052
Methyl 2-(2-cyano-5-methylcyclohexyl)sulfanylacetate
CID 43618054
Methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
CID 43618055

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate (CID 43618050) is methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate is CCCC1CCC(C#N)C(SCC(=O)OC)C1.
What is the InChIKey of methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
The InChIKey is AYUSSFSGTREULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-4-10-5-6-11(8-14)12(7-10)17-9-13(15)16-2/h10-12H,3-7,9H2,1-2H3.
What are the key properties of methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate?
methyl 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate 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 2-(2-cyano-5-propylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).