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

C13H21NO4S — CID 64689983

IUPACmethyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate
SMILESCCC1CCC(C#N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C13H21NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-8H2,1-2H3
InChIKeyBVTYBKWABPIQJC-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.68
Rot. Bonds5

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

methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate (PubChem CID 64689983) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate
PubChem CID64689983
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate
SMILESCCC1CCC(C#N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C13H21NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-8H2,1-2H3
InChIKeyBVTYBKWABPIQJC-UHFFFAOYSA-N
XLogP1.68
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate (CID 64689983) is methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate is CCC1CCC(C#N)C(S(=O)(=O)CCC(=O)OC)C1.
What is the InChIKey of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate?
The InChIKey is BVTYBKWABPIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-8H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate has a molecular weight of 287.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-5-ethylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 64689983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).