[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate

C12H9F3O2S — CID 25269655

IUPAC[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sccc2c1C
InChIInChI=1S/C12H9F3O2S/c1-6-8-3-4-18-11(8)9(12(13,14)15)5-10(6)17-7(2)16/h3-5H,1-2H3
InChIKeyWXDRBVLQGZPYOC-UHFFFAOYSA-N
MW274.26 g/mol
LogP4.15
Rot. Bonds1

About [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate

[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate (PubChem CID 25269655) has the molecular formula C12H9F3O2S and a molecular weight of 274.26 g/mol. Its IUPAC name is [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate.

Molecular Properties

Compound Name[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate
PubChem CID25269655
Molecular FormulaC12H9F3O2S
Molecular Weight274.26 g/mol
Exact Mass274.03
IUPAC Name[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sccc2c1C
InChIInChI=1S/C12H9F3O2S/c1-6-8-3-4-18-11(8)9(12(13,14)15)5-10(6)17-7(2)16/h3-5H,1-2H3
InChIKeyWXDRBVLQGZPYOC-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 54.15
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 [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate?
The IUPAC name of [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate (CID 25269655) is [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate.
What is the SMILES notation for [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate?
The canonical SMILES for [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate is CC(=O)Oc1cc(C(F)(F)F)c2sccc2c1C.
What is the InChIKey of [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate?
The InChIKey is WXDRBVLQGZPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2S/c1-6-8-3-4-18-11(8)9(12(13,14)15)5-10(6)17-7(2)16/h3-5H,1-2H3.
What are the key properties of [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate?
[4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate has a molecular weight of 274.26 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl] acetate is sourced from PubChem (CID 25269655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).