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

C19H11F3O2S2 — CID 25269656

IUPAC[1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1cccs1
InChIInChI=1S/C19H11F3O2S2/c1-10(23)24-13-9-12(19(20,21)22)18-16(17(13)15-7-4-8-25-15)11-5-2-3-6-14(11)26-18/h2-9H,1H3
InChIKeyYVUADLVINXZCBC-UHFFFAOYSA-N
MW392.42 g/mol
LogP6.73
Rot. Bonds2

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

[1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (PubChem CID 25269656) has the molecular formula C19H11F3O2S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.

Molecular Properties

Compound Name[1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
PubChem CID25269656
Molecular FormulaC19H11F3O2S2
Molecular Weight392.42 g/mol
Exact Mass392.02
IUPAC Name[1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1cccs1
InChIInChI=1S/C19H11F3O2S2/c1-10(23)24-13-9-12(19(20,21)22)18-16(17(13)15-7-4-8-25-15)11-5-2-3-6-14(11)26-18/h2-9H,1H3
InChIKeyYVUADLVINXZCBC-UHFFFAOYSA-N
XLogP6.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 56.73
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 [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The IUPAC name of [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (CID 25269656) is [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.
What is the SMILES notation for [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The canonical SMILES for [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is CC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1cccs1.
What is the InChIKey of [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The InChIKey is YVUADLVINXZCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3O2S2/c1-10(23)24-13-9-12(19(20,21)22)18-16(17(13)15-7-4-8-25-15)11-5-2-3-6-14(11)26-18/h2-9H,1H3.
What are the key properties of [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
[1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate has a molecular weight of 392.42 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-thiophen-2-yl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is sourced from PubChem (CID 25269656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).