ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate

C11H11NO3S — CID 134653583

IUPACethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(O)c(C#N)c(S)c1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)5-7-3-9(13)8(6-12)10(16)4-7/h3-4,13,16H,2,5H2,1H3
InChIKeyLQDWJOBUQIUVCN-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.66
Rot. Bonds3

About ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate

ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate (PubChem CID 134653583) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
PubChem CID134653583
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Nameethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
SMILESCCOC(=O)Cc1cc(O)c(C#N)c(S)c1
InChIInChI=1S/C11H11NO3S/c1-2-15-11(14)5-7-3-9(13)8(6-12)10(16)4-7/h3-4,13,16H,2,5H2,1H3
InChIKeyLQDWJOBUQIUVCN-UHFFFAOYSA-N
XLogP1.66
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-[4-(aminomethyl)-3-cyano-5-hydroxyphenyl]acetate
CID 134652257
ethyl 2-(3-cyano-5-ethyl-4-hydroxyphenyl)acetate
CID 134614611
ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
CID 134638501
ethyl 2-[2-cyano-5-sulfanyl-3-(trifluoromethyl)phenyl]acetate
CID 134654174
ethyl 2-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[2-cyano-3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 134653931
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-(5-cyano-2-methyl-3-sulfanylphenyl)acetate
CID 134614258
ethyl 2-(5-cyano-2-methyl-4-sulfanylphenyl)acetate
CID 134614236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate (CID 134653583) is ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate is CCOC(=O)Cc1cc(O)c(C#N)c(S)c1.
What is the InChIKey of ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate?
The InChIKey is LQDWJOBUQIUVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-2-15-11(14)5-7-3-9(13)8(6-12)10(16)4-7/h3-4,13,16H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate?
ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate has a molecular weight of 237.28 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate is sourced from PubChem (CID 134653583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).