[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate

C19H21FO3S — CID 122649269

IUPAC[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)c(F)c1
InChIInChI=1S/C19H21FO3S/c1-4-13-9-10-14(11-16(13)20)22-12-15-17(23-19(21)5-2)7-6-8-18(15)24-3/h6-11H,4-5,12H2,1-3H3
InChIKeyLJFRJSVINZHMBP-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.00
Rot. Bonds7

About [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate

[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122649269) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122649269
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)c(F)c1
InChIInChI=1S/C19H21FO3S/c1-4-13-9-10-14(11-16(13)20)22-12-15-17(23-19(21)5-2)7-6-8-18(15)24-3/h6-11H,4-5,12H2,1-3H3
InChIKeyLJFRJSVINZHMBP-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate (CID 122649269) is [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1ccc(CC)c(F)c1.
What is the InChIKey of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is LJFRJSVINZHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-4-13-9-10-14(11-16(13)20)22-12-15-17(23-19(21)5-2)7-6-8-18(15)24-3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
[2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 348.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-3-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).