2-(trifluoromethoxy)ethanethial

C3H3F3OS — CID 123425551

IUPAC2-(trifluoromethoxy)ethanethial
SMILESFC(F)(F)OCC=S
InChIInChI=1S/C3H3F3OS/c4-3(5,6)7-1-2-8/h2H,1H2
InChIKeyYEDJJPUCLCVAES-UHFFFAOYSA-N
MW144.12 g/mol
LogP1.52
Rot. Bonds2

About 2-(trifluoromethoxy)ethanethial

2-(trifluoromethoxy)ethanethial (PubChem CID 123425551) has the molecular formula C3H3F3OS and a molecular weight of 144.12 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethanethial.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethanethial
PubChem CID123425551
Molecular FormulaC3H3F3OS
Molecular Weight144.12 g/mol
Exact Mass143.99
IUPAC Name2-(trifluoromethoxy)ethanethial
SMILESFC(F)(F)OCC=S
InChIInChI=1S/C3H3F3OS/c4-3(5,6)7-1-2-8/h2H,1H2
InChIKeyYEDJJPUCLCVAES-UHFFFAOYSA-N
XLogP1.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.12
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethanethial?
The IUPAC name of 2-(trifluoromethoxy)ethanethial (CID 123425551) is 2-(trifluoromethoxy)ethanethial.
What is the SMILES notation for 2-(trifluoromethoxy)ethanethial?
The canonical SMILES for 2-(trifluoromethoxy)ethanethial is FC(F)(F)OCC=S.
What is the InChIKey of 2-(trifluoromethoxy)ethanethial?
The InChIKey is YEDJJPUCLCVAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F3OS/c4-3(5,6)7-1-2-8/h2H,1H2.
What are the key properties of 2-(trifluoromethoxy)ethanethial?
2-(trifluoromethoxy)ethanethial has a molecular weight of 144.12 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethanethial is sourced from PubChem (CID 123425551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).