ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate

C20H22O4S — CID 20768120

IUPACethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Sc2ccc(C=O)cc2C)cc1C
InChIInChI=1S/C20H22O4S/c1-5-23-20(22)12-24-17-9-15(4)19(10-13(17)2)25-18-7-6-16(11-21)8-14(18)3/h6-11H,5,12H2,1-4H3
InChIKeyIRJPWXITJYPSTQ-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.52
Rot. Bonds7

About ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate

ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate (PubChem CID 20768120) has the molecular formula C20H22O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate
PubChem CID20768120
Molecular FormulaC20H22O4S
Molecular Weight358.46 g/mol
Exact Mass358.12
IUPAC Nameethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(Sc2ccc(C=O)cc2C)cc1C
InChIInChI=1S/C20H22O4S/c1-5-23-20(22)12-24-17-9-15(4)19(10-13(17)2)25-18-7-6-16(11-21)8-14(18)3/h6-11H,5,12H2,1-4H3
InChIKeyIRJPWXITJYPSTQ-UHFFFAOYSA-N
XLogP4.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-(2-chloro-4-formylphenyl)sulfanyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 20768127
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-(2,5-dimethyl-4-propylphenoxy)acetate
CID 143220496
CID 88937368
CID 88937368
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(4-formyl-2-methylphenoxy)-2-methylpropanoate
CID 18448413
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate
CID 143753517

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate (CID 20768120) is ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate is CCOC(=O)COc1cc(C)c(Sc2ccc(C=O)cc2C)cc1C.
What is the InChIKey of ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate?
The InChIKey is IRJPWXITJYPSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4S/c1-5-23-20(22)12-24-17-9-15(4)19(10-13(17)2)25-18-7-6-16(11-21)8-14(18)3/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate?
ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate has a molecular weight of 358.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-formyl-2-methylphenyl)sulfanyl-2,5-dimethylphenoxy]acetate is sourced from PubChem (CID 20768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).