4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide

C5H5F6NO3S2 — CID 149383034

IUPAC4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide
SMILESC=S1(=O)N(C)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C5H5F6NO3S2/c1-12-16(2,13)4(8,9)3(6,7)5(10,11)17(12,14)15/h2H2,1H3
InChIKeyYMALMAUUQRHLNT-UHFFFAOYSA-N
MW305.22 g/mol
LogP0.71
Rot. Bonds

About 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide

4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide (PubChem CID 149383034) has the molecular formula C5H5F6NO3S2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide.

Molecular Properties

Compound Name4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide
PubChem CID149383034
Molecular FormulaC5H5F6NO3S2
Molecular Weight305.22 g/mol
Exact Mass304.96
IUPAC Name4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide
SMILESC=S1(=O)N(C)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C5H5F6NO3S2/c1-12-16(2,13)4(8,9)3(6,7)5(10,11)17(12,14)15/h2H2,1H3
InChIKeyYMALMAUUQRHLNT-UHFFFAOYSA-N
XLogP0.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide?
The IUPAC name of 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide (CID 149383034) is 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide.
What is the SMILES notation for 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide?
The canonical SMILES for 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide is C=S1(=O)N(C)S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide?
The InChIKey is YMALMAUUQRHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6NO3S2/c1-12-16(2,13)4(8,9)3(6,7)5(10,11)17(12,14)15/h2H2,1H3.
What are the key properties of 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide?
4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide has a molecular weight of 305.22 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6-hexafluoro-2-methyl-3-methylidene-1,3,2-dithiazinane 1,1,3-trioxide is sourced from PubChem (CID 149383034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).