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

C12H13NO3S — CID 134654186

IUPACethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(S)c1OC
InChIInChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-8(7-13)4-5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3
InChIKeyYCOGIFVOCLQXPU-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.96
Rot. Bonds4

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

ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate (PubChem CID 134654186) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
PubChem CID134654186
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(S)c1OC
InChIInChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-8(7-13)4-5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3
InChIKeyYCOGIFVOCLQXPU-UHFFFAOYSA-N
XLogP1.96
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
CID 134655715
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654185
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-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
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-methoxy-3-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate (CID 134654186) is ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(S)c1OC.
What is the InChIKey of ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate?
The InChIKey is YCOGIFVOCLQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-8(7-13)4-5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate?
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate has a molecular weight of 251.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate is sourced from PubChem (CID 134654186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).