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

C13H21NO2S — CID 43618389

IUPACethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(CC)CCC1C#N
InChIInChI=1S/C13H21NO2S/c1-3-10-5-6-11(8-14)12(7-10)17-9-13(15)16-4-2/h10-12H,3-7,9H2,1-2H3
InChIKeyVPDPNANNKOOIAO-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate (PubChem CID 43618389) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
PubChem CID43618389
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(CC)CCC1C#N
InChIInChI=1S/C13H21NO2S/c1-3-10-5-6-11(8-14)12(7-10)17-9-13(15)16-4-2/h10-12H,3-7,9H2,1-2H3
InChIKeyVPDPNANNKOOIAO-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate (CID 43618389) is ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate is CCOC(=O)CSC1CC(CC)CCC1C#N.
What is the InChIKey of ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
The InChIKey is VPDPNANNKOOIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-10-5-6-11(8-14)12(7-10)17-9-13(15)16-4-2/h10-12H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate?
ethyl 2-(2-cyano-5-ethylcyclohexyl)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 ethyl 2-(2-cyano-5-ethylcyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).