ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate

C12H13NO3S — CID 134654185

IUPACethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(S)c1OC
InChIInChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-4-8(7-13)5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3
InChIKeyGSADXHSDVXGDRI-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.96
Rot. Bonds4

About ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate

ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate (PubChem CID 134654185) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
PubChem CID134654185
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Nameethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)cc(S)c1OC
InChIInChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-4-8(7-13)5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3
InChIKeyGSADXHSDVXGDRI-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'}

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Related Compounds

ethyl 2-[5-cyano-2-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134655734
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-[3-(bromomethyl)-5-cyano-2-ethylphenyl]acetate
CID 134614787
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 134653257
ethyl 2-(5-cyano-2-methoxy-3-pyridinyl)acetate
CID 133097500
ethyl 2-[3-(aminomethyl)-2-chloro-5-cyanophenyl]acetate
CID 134654914
ethyl 2-[3-(chloromethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 165345328
ethyl 2-[4-cyano-2-(hydroxymethyl)-6-methoxyphenyl]acetate
CID 134655167
ethyl 2-[2-(aminomethyl)-5-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134655045
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate (CID 134654185) is ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate is CCOC(=O)Cc1cc(C#N)cc(S)c1OC.
What is the InChIKey of ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate?
The InChIKey is GSADXHSDVXGDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-3-16-11(14)6-9-4-8(7-13)5-10(17)12(9)15-2/h4-5,17H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate?
ethyl 2-(5-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-(5-cyano-2-methoxy-3-sulfanylphenyl)acetate is sourced from PubChem (CID 134654185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).