4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide

C4H6F3NO4S2 — CID 59450405

IUPAC4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCC(C(F)(F)F)S(=O)(=O)N1
InChIInChI=1S/C4H6F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3,8H,1-2H2
InChIKeyAGJAUPVOWWPLOI-UHFFFAOYSA-N
MW253.22 g/mol
LogP-0.43
Rot. Bonds

About 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide

4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide (PubChem CID 59450405) has the molecular formula C4H6F3NO4S2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
PubChem CID59450405
Molecular FormulaC4H6F3NO4S2
Molecular Weight253.22 g/mol
Exact Mass252.97
IUPAC Name4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide
SMILESO=S1(=O)CCC(C(F)(F)F)S(=O)(=O)N1
InChIInChI=1S/C4H6F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3,8H,1-2H2
InChIKeyAGJAUPVOWWPLOI-UHFFFAOYSA-N
XLogP-0.43
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The IUPAC name of 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide (CID 59450405) is 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide.
What is the SMILES notation for 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The canonical SMILES for 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide is O=S1(=O)CCC(C(F)(F)F)S(=O)(=O)N1.
What is the InChIKey of 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
The InChIKey is AGJAUPVOWWPLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F3NO4S2/c5-4(6,7)3-1-2-13(9,10)8-14(3,11)12/h3,8H,1-2H2.
What are the key properties of 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide?
4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide has a molecular weight of 253.22 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-1,3,2-dithiazinane 1,1,3,3-tetraoxide is sourced from PubChem (CID 59450405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).