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

C12H19NO4S — CID 64689774

IUPACmethyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO4S/c1-9-3-4-10(8-13)11(7-9)18(15,16)6-5-12(14)17-2/h9-11H,3-7H2,1-2H3
InChIKeyXIEPFHNXNOEDIH-UHFFFAOYSA-N
MW273.35 g/mol
LogP1.29
Rot. Bonds4

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

methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate (PubChem CID 64689774) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate
PubChem CID64689774
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C)CCC1C#N
InChIInChI=1S/C12H19NO4S/c1-9-3-4-10(8-13)11(7-9)18(15,16)6-5-12(14)17-2/h9-11H,3-7H2,1-2H3
InChIKeyXIEPFHNXNOEDIH-UHFFFAOYSA-N
XLogP1.29
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.29
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-methylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate (CID 64689774) is methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C1CC(C)CCC1C#N.
What is the InChIKey of methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate?
The InChIKey is XIEPFHNXNOEDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-9-3-4-10(8-13)11(7-9)18(15,16)6-5-12(14)17-2/h9-11H,3-7H2,1-2H3.
What are the key properties of methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-cyano-5-methylcyclohexyl)sulfonylpropanoate has a molecular weight of 273.35 g/mol, XLogP of 1.29, 4 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-methylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 64689774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).