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

C20H21F3O3S — CID 122626661

IUPAC[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-13-9-10-17(15(11-13)20(21,22)23)25-12-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-11H,4-5,12H2,1-3H3
InChIKeyKRHGCKHZIAFCRG-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.88
Rot. Bonds7

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

[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122626661) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122626661
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-13-9-10-17(15(11-13)20(21,22)23)25-12-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-11H,4-5,12H2,1-3H3
InChIKeyKRHGCKHZIAFCRG-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.88
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-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122626661) is [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1ccc(CC)cc1C(F)(F)F.
What is the InChIKey of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is KRHGCKHZIAFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-4-13-9-10-17(15(11-13)20(21,22)23)25-12-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 398.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122626661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).