4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one

C4HF5OS2 — CID 59435089

IUPAC4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one
SMILESO=C1SC(F)C(F)(C(F)(F)F)S1
InChIInChI=1S/C4HF5OS2/c5-1-3(6,4(7,8)9)12-2(10)11-1/h1H
InChIKeyQPSKQBXMSXJXEW-UHFFFAOYSA-N
MW224.17 g/mol
LogP3.11
Rot. Bonds

About 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one

4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one (PubChem CID 59435089) has the molecular formula C4HF5OS2 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one
PubChem CID59435089
Molecular FormulaC4HF5OS2
Molecular Weight224.17 g/mol
Exact Mass223.94
IUPAC Name4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one
SMILESO=C1SC(F)C(F)(C(F)(F)F)S1
InChIInChI=1S/C4HF5OS2/c5-1-3(6,4(7,8)9)12-2(10)11-1/h1H
InChIKeyQPSKQBXMSXJXEW-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The IUPAC name of 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one (CID 59435089) is 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one.
What is the SMILES notation for 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The canonical SMILES for 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one is O=C1SC(F)C(F)(C(F)(F)F)S1.
What is the InChIKey of 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The InChIKey is QPSKQBXMSXJXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF5OS2/c5-1-3(6,4(7,8)9)12-2(10)11-1/h1H.
What are the key properties of 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one?
4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one has a molecular weight of 224.17 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-4-(trifluoromethyl)-1,3-dithiolan-2-one is sourced from PubChem (CID 59435089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).