4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C4H4F5NO4S2 — CID 58341496

IUPAC4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)(=O)NS1(=O)=O
InChIInChI=1S/C4H4F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h10H,1H3
InChIKeyLXCLCGCDWDHDKO-UHFFFAOYSA-N
MW289.20 g/mol
LogP0.16
Rot. Bonds

About 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide

4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 58341496) has the molecular formula C4H4F5NO4S2 and a molecular weight of 289.20 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID58341496
Molecular FormulaC4H4F5NO4S2
Molecular Weight289.20 g/mol
Exact Mass288.95
IUPAC Name4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)(=O)NS1(=O)=O
InChIInChI=1S/C4H4F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h10H,1H3
InChIKeyLXCLCGCDWDHDKO-UHFFFAOYSA-N
XLogP0.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5-pentafluoro-5-methyl-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 163546247
4,4,5,5,6,6,7,7-octafluoro-1λ6,3λ6-dithia-2-azacycloundecane 1,1,3,3-tetraoxide
CID 159014114
4,4,5,5,6,6,7,7-octafluoro-2-methyl-1,3,2-dithiazepane 1,1,3,3-tetraoxide
CID 58997839
1,1-difluoro-2,2,3,3-tetramethylcyclopropane
CID 576606
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
3,3,4,4,5,5,6,6,7,7-decafluoro-1,2,8-oxadithiocane 2,2,8,8-tetraoxide
CID 54080609
(6R)-6-methyl-1,3,4-oxathiazinane 3,3-dioxide
CID 169449032
1,1,2,2,3,4,4,5-octafluoro-3,5-dimethylcyclopentane
CID 89333717
1,1,2,2,3,3,4,4,5,6-decafluoro-5,6-dimethylcyclohexane
CID 22593150
1,1-difluoro-2,2,3,3,4,4,5,5,6,6-decamethylcyclohexane
CID 68649915
1,1,2,2,3,3,4,4,5,5-decafluoro-6,6-dimethylcyclohexane;ethane;1,2,3,4,5,6-hexafluorobenzene
CID 156740763
3,4-difluoro-3,4-dimethylpyrrolidine-2,5-dione
CID 20593696

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 58341496) is 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide is CC1(F)C(F)(F)C(F)(F)S(=O)(=O)NS1(=O)=O.
What is the InChIKey of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is LXCLCGCDWDHDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F5NO4S2/c1-2(5)3(6,7)4(8,9)16(13,14)10-15(2,11)12/h10H,1H3.
What are the key properties of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 289.20 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 58341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).