ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate

C14H18O5S — CID 2184151

IUPACethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCOc1ccc(C=O)cc1OC
InChIInChI=1S/C14H18O5S/c1-3-18-14(16)10-20-7-6-19-12-5-4-11(9-15)8-13(12)17-2/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyJEMILUPPFJDSIV-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.18
Rot. Bonds9

About ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate

ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate (PubChem CID 2184151) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
PubChem CID2184151
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate
SMILESCCOC(=O)CSCCOc1ccc(C=O)cc1OC
InChIInChI=1S/C14H18O5S/c1-3-18-14(16)10-20-7-6-19-12-5-4-11(9-15)8-13(12)17-2/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeyJEMILUPPFJDSIV-UHFFFAOYSA-N
XLogP2.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-[2-[4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]ethylsulfanyl]acetate
CID 2917046
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[2-[(4-fluorophenyl)methylsulfanyl]ethoxy]-3-methoxybenzaldehyde
CID 50875577
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
N-ethyl-3-(4-formyl-2-methoxyphenoxy)propanamide
CID 62326485
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2283387
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate (CID 2184151) is ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate is CCOC(=O)CSCCOc1ccc(C=O)cc1OC.
What is the InChIKey of ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate?
The InChIKey is JEMILUPPFJDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-3-18-14(16)10-20-7-6-19-12-5-4-11(9-15)8-13(12)17-2/h4-5,8-9H,3,6-7,10H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate?
ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate has a molecular weight of 298.36 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-formyl-2-methoxyphenoxy)ethylsulfanyl]acetate is sourced from PubChem (CID 2184151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).