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

C4H4F5NO3S2 — CID 162591846

IUPAC4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)NS1(=O)=O
InChIInChI=1S/C4H4F5NO3S2/c1-2(5)3(6,7)4(8,9)14(11)10-15(2,12)13/h10H,1H3
InChIKeyYMUQZRCVRFUIED-UHFFFAOYSA-N
MW273.20 g/mol
LogP0.50
Rot. Bonds

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

4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide (PubChem CID 162591846) has the molecular formula C4H4F5NO3S2 and a molecular weight of 273.20 g/mol. Its IUPAC name is 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide.

Molecular Properties

Compound Name4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide
PubChem CID162591846
Molecular FormulaC4H4F5NO3S2
Molecular Weight273.20 g/mol
Exact Mass272.96
IUPAC Name4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide
SMILESCC1(F)C(F)(F)C(F)(F)S(=O)NS1(=O)=O
InChIInChI=1S/C4H4F5NO3S2/c1-2(5)3(6,7)4(8,9)14(11)10-15(2,12)13/h10H,1H3
InChIKeyYMUQZRCVRFUIED-UHFFFAOYSA-N
XLogP0.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide?
The IUPAC name of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide (CID 162591846) is 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide.
What is the SMILES notation for 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide?
The canonical SMILES for 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide is CC1(F)C(F)(F)C(F)(F)S(=O)NS1(=O)=O.
What is the InChIKey of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide?
The InChIKey is YMUQZRCVRFUIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F5NO3S2/c1-2(5)3(6,7)4(8,9)14(11)10-15(2,12)13/h10H,1H3.
What are the key properties of 4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide?
4,4,5,5,6-pentafluoro-6-methyl-1,3,2-dithiazinane 1,1,3-trioxide has a molecular weight of 273.20 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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-trioxide is sourced from PubChem (CID 162591846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).