[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

C16H11F3O2S — CID 25269994

IUPAC[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1C
InChIInChI=1S/C16H11F3O2S/c1-8-12(21-9(2)20)7-11(16(17,18)19)15-14(8)10-5-3-4-6-13(10)22-15/h3-7H,1-2H3
InChIKeyFXYUECPSYIIOJP-UHFFFAOYSA-N
MW324.32 g/mol
LogP5.31
Rot. Bonds1

About [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (PubChem CID 25269994) has the molecular formula C16H11F3O2S and a molecular weight of 324.32 g/mol. Its IUPAC name is [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.

Molecular Properties

Compound Name[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
PubChem CID25269994
Molecular FormulaC16H11F3O2S
Molecular Weight324.32 g/mol
Exact Mass324.04
IUPAC Name[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1C
InChIInChI=1S/C16H11F3O2S/c1-8-12(21-9(2)20)7-11(16(17,18)19)15-14(8)10-5-3-4-6-13(10)22-15/h3-7H,1-2H3
InChIKeyFXYUECPSYIIOJP-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.32
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The IUPAC name of [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (CID 25269994) is [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.
What is the SMILES notation for [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The canonical SMILES for [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is CC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1C.
What is the InChIKey of [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The InChIKey is FXYUECPSYIIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2S/c1-8-12(21-9(2)20)7-11(16(17,18)19)15-14(8)10-5-3-4-6-13(10)22-15/h3-7H,1-2H3.
What are the key properties of [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
[1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate has a molecular weight of 324.32 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is sourced from PubChem (CID 25269994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).