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

C4H4F2OS2 — CID 59128175

IUPAC4,5-difluoro-4-methyl-1,3-dithiolan-2-one
SMILESCC1(F)SC(=O)SC1F
InChIInChI=1S/C4H4F2OS2/c1-4(6)2(5)8-3(7)9-4/h2H,1H3
InChIKeyJYRCGJNLHRCSAX-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.57
Rot. Bonds

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

4,5-difluoro-4-methyl-1,3-dithiolan-2-one (PubChem CID 59128175) has the molecular formula C4H4F2OS2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4,5-difluoro-4-methyl-1,3-dithiolan-2-one.

Molecular Properties

Compound Name4,5-difluoro-4-methyl-1,3-dithiolan-2-one
PubChem CID59128175
Molecular FormulaC4H4F2OS2
Molecular Weight170.21 g/mol
Exact Mass169.97
IUPAC Name4,5-difluoro-4-methyl-1,3-dithiolan-2-one
SMILESCC1(F)SC(=O)SC1F
InChIInChI=1S/C4H4F2OS2/c1-4(6)2(5)8-3(7)9-4/h2H,1H3
InChIKeyJYRCGJNLHRCSAX-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.57
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-methyl-1,3-dithiolan-2-one?
The IUPAC name of 4,5-difluoro-4-methyl-1,3-dithiolan-2-one (CID 59128175) is 4,5-difluoro-4-methyl-1,3-dithiolan-2-one.
What is the SMILES notation for 4,5-difluoro-4-methyl-1,3-dithiolan-2-one?
The canonical SMILES for 4,5-difluoro-4-methyl-1,3-dithiolan-2-one is CC1(F)SC(=O)SC1F.
What is the InChIKey of 4,5-difluoro-4-methyl-1,3-dithiolan-2-one?
The InChIKey is JYRCGJNLHRCSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2OS2/c1-4(6)2(5)8-3(7)9-4/h2H,1H3.
What are the key properties of 4,5-difluoro-4-methyl-1,3-dithiolan-2-one?
4,5-difluoro-4-methyl-1,3-dithiolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 2.57, 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-methyl-1,3-dithiolan-2-one is sourced from PubChem (CID 59128175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).