ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate

C13H15NO2S — CID 134614206

IUPACethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(S)c1CC
InChIInChI=1S/C13H15NO2S/c1-3-10-11(7-13(15)16-4-2)9(8-14)5-6-12(10)17/h5-6,17H,3-4,7H2,1-2H3
InChIKeyACHWSIGTBILBRJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate

ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate (PubChem CID 134614206) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
PubChem CID134614206
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Nameethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(S)c1CC
InChIInChI=1S/C13H15NO2S/c1-3-10-11(7-13(15)16-4-2)9(8-14)5-6-12(10)17/h5-6,17H,3-4,7H2,1-2H3
InChIKeyACHWSIGTBILBRJ-UHFFFAOYSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate (CID 134614206) is ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(S)c1CC.
What is the InChIKey of ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate?
The InChIKey is ACHWSIGTBILBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-3-10-11(7-13(15)16-4-2)9(8-14)5-6-12(10)17/h5-6,17H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate?
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate has a molecular weight of 249.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate is sourced from PubChem (CID 134614206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).