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

C17H17FO3S — CID 122626866

IUPAC[2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-3-17(19)21-15-5-4-6-16(22-2)14(15)11-20-13-9-7-12(18)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyINSJRPQXIUFJSX-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.44
Rot. Bonds6

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

[2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122626866) has the molecular formula C17H17FO3S and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122626866
Molecular FormulaC17H17FO3S
Molecular Weight320.39 g/mol
Exact Mass320.09
IUPAC Name[2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(F)cc1
InChIInChI=1S/C17H17FO3S/c1-3-17(19)21-15-5-4-6-16(22-2)14(15)11-20-13-9-7-12(18)8-10-13/h4-10H,3,11H2,1-2H3
InChIKeyINSJRPQXIUFJSX-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.44
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-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate (CID 122626866) is [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is INSJRPQXIUFJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-3-17(19)21-15-5-4-6-16(22-2)14(15)11-20-13-9-7-12(18)8-10-13/h4-10H,3,11H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate?
[2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 320.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122626866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).