4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one

C5H6F2OS2 — CID 59128139

IUPAC4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one
SMILESCC1(F)SC(=O)SC1(C)F
InChIInChI=1S/C5H6F2OS2/c1-4(6)5(2,7)10-3(8)9-4/h1-2H3
InChIKeyIJYAUALIRNYSCZ-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.96
Rot. Bonds

About 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one

4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one (PubChem CID 59128139) has the molecular formula C5H6F2OS2 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one
PubChem CID59128139
Molecular FormulaC5H6F2OS2
Molecular Weight184.23 g/mol
Exact Mass183.98
IUPAC Name4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one
SMILESCC1(F)SC(=O)SC1(C)F
InChIInChI=1S/C5H6F2OS2/c1-4(6)5(2,7)10-3(8)9-4/h1-2H3
InChIKeyIJYAUALIRNYSCZ-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.96
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-4,5-dimethyl-1,3-dithiolan-2-one?
The IUPAC name of 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one (CID 59128139) is 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one.
What is the SMILES notation for 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one?
The canonical SMILES for 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one is CC1(F)SC(=O)SC1(C)F.
What is the InChIKey of 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one?
The InChIKey is IJYAUALIRNYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2OS2/c1-4(6)5(2,7)10-3(8)9-4/h1-2H3.
What are the key properties of 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one?
4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one has a molecular weight of 184.23 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-4,5-dimethyl-1,3-dithiolan-2-one is sourced from PubChem (CID 59128139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).