[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate

C20H21F3O3S — CID 122646123

IUPAC[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-19(24)26-17-7-5-6-14(11-27)15(17)10-25-18-9-13(3)12(2)8-16(18)20(21,22)23/h5-9,27H,4,10-11H2,1-3H3
InChIKeyMNJQXTXQWLSNDF-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.65
Rot. Bonds6

About [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate

[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate (PubChem CID 122646123) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate
PubChem CID122646123
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C(F)(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-19(24)26-17-7-5-6-14(11-27)15(17)10-25-18-9-13(3)12(2)8-16(18)20(21,22)23/h5-9,27H,4,10-11H2,1-3H3
InChIKeyMNJQXTXQWLSNDF-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate?
The IUPAC name of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate (CID 122646123) is [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate.
What is the SMILES notation for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate?
The canonical SMILES for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate is CCC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C(F)(F)F.
What is the InChIKey of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate?
The InChIKey is MNJQXTXQWLSNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-4-19(24)26-17-7-5-6-14(11-27)15(17)10-25-18-9-13(3)12(2)8-16(18)20(21,22)23/h5-9,27H,4,10-11H2,1-3H3.
What are the key properties of [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate?
[2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate has a molecular weight of 398.45 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4,5-dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate is sourced from PubChem (CID 122646123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).