2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate

C18H20O5S — CID 2538733

IUPAC2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H20O5S/c1-20-13-4-6-14(7-5-13)22-10-11-23-18(19)16-9-8-15(24-3)12-17(16)21-2/h4-9,12H,10-11H2,1-3H3
InChIKeyJAWFSAPLTRSKEL-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.66
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate

2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2538733) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2538733
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2ccc(SC)cc2OC)cc1
InChIInChI=1S/C18H20O5S/c1-20-13-4-6-14(7-5-13)22-10-11-23-18(19)16-9-8-15(24-3)12-17(16)21-2/h4-9,12H,10-11H2,1-3H3
InChIKeyJAWFSAPLTRSKEL-UHFFFAOYSA-N
XLogP3.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate (CID 2538733) is 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate is COc1ccc(OCCOC(=O)c2ccc(SC)cc2OC)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is JAWFSAPLTRSKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-20-13-4-6-14(7-5-13)22-10-11-23-18(19)16-9-8-15(24-3)12-17(16)21-2/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate?
2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2538733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).