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

C5H4F4OS2 — CID 59435088

IUPAC4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one
SMILESCC1SC(=O)SC1(F)C(F)(F)F
InChIInChI=1S/C5H4F4OS2/c1-2-4(6,5(7,8)9)12-3(10)11-2/h2H,1H3
InChIKeyZMWNIAZAYCESGF-UHFFFAOYSA-N
MW220.21 g/mol
LogP3.20
Rot. Bonds

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

4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one (PubChem CID 59435088) has the molecular formula C5H4F4OS2 and a molecular weight of 220.21 g/mol. Its IUPAC name is 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one
PubChem CID59435088
Molecular FormulaC5H4F4OS2
Molecular Weight220.21 g/mol
Exact Mass219.96
IUPAC Name4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one
SMILESCC1SC(=O)SC1(F)C(F)(F)F
InChIInChI=1S/C5H4F4OS2/c1-2-4(6,5(7,8)9)12-3(10)11-2/h2H,1H3
InChIKeyZMWNIAZAYCESGF-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 53.20
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-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The IUPAC name of 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one (CID 59435088) is 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one.
What is the SMILES notation for 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The canonical SMILES for 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one is CC1SC(=O)SC1(F)C(F)(F)F.
What is the InChIKey of 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one?
The InChIKey is ZMWNIAZAYCESGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4OS2/c1-2-4(6,5(7,8)9)12-3(10)11-2/h2H,1H3.
What are the key properties of 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one?
4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one has a molecular weight of 220.21 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dithiolan-2-one is sourced from PubChem (CID 59435088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).