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

C12H19NO2S — CID 43618055

IUPACmethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
SMILESCCC1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C12H19NO2S/c1-3-9-4-5-10(7-13)11(6-9)16-8-12(14)15-2/h9-11H,3-6,8H2,1-2H3
InChIKeyLBEOCDGOIJPHTB-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.61
Rot. Bonds4

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

methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate (PubChem CID 43618055) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
PubChem CID43618055
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Namemethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
SMILESCCC1CCC(C#N)C(SCC(=O)OC)C1
InChIInChI=1S/C12H19NO2S/c1-3-9-4-5-10(7-13)11(6-9)16-8-12(14)15-2/h9-11H,3-6,8H2,1-2H3
InChIKeyLBEOCDGOIJPHTB-UHFFFAOYSA-N
XLogP2.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate (CID 43618055) is methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate is CCC1CCC(C#N)C(SCC(=O)OC)C1.
What is the InChIKey of methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The InChIKey is LBEOCDGOIJPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-9-4-5-10(7-13)11(6-9)16-8-12(14)15-2/h9-11H,3-6,8H2,1-2H3.
What are the key properties of methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
methyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate has a molecular weight of 241.36 g/mol, XLogP of 2.61, 4 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-ethylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).