ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate

C15H25NO2S — CID 43618391

IUPACethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C15H25NO2S/c1-5-18-14(17)10-19-13-8-12(15(2,3)4)7-6-11(13)9-16/h11-13H,5-8,10H2,1-4H3
InChIKeyZZAGWMKVCVEHFL-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.64
Rot. Bonds4

About ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate

ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate (PubChem CID 43618391) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
PubChem CID43618391
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Nameethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CC(C(C)(C)C)CCC1C#N
InChIInChI=1S/C15H25NO2S/c1-5-18-14(17)10-19-13-8-12(15(2,3)4)7-6-11(13)9-16/h11-13H,5-8,10H2,1-4H3
InChIKeyZZAGWMKVCVEHFL-UHFFFAOYSA-N
XLogP3.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate (CID 43618391) is ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate is CCOC(=O)CSC1CC(C(C)(C)C)CCC1C#N.
What is the InChIKey of ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
The InChIKey is ZZAGWMKVCVEHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-5-18-14(17)10-19-13-8-12(15(2,3)4)7-6-11(13)9-16/h11-13H,5-8,10H2,1-4H3.
What are the key properties of ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate?
ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate has a molecular weight of 283.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-tert-butyl-2-cyanocyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).