1,2,4,3-trioxathiane 3,3-dioxide

C2H4O5S — CID 19814851

IUPAC1,2,4,3-trioxathiane 3,3-dioxide
SMILESO=S1(=O)OCCOO1
InChIInChI=1S/C2H4O5S/c3-8(4)6-2-1-5-7-8/h1-2H2
InChIKeyYNDGLMYLSGEDHX-UHFFFAOYSA-N
MW140.12 g/mol
LogP-0.79
Rot. Bonds

About 1,2,4,3-trioxathiane 3,3-dioxide

1,2,4,3-trioxathiane 3,3-dioxide (PubChem CID 19814851) has the molecular formula C2H4O5S and a molecular weight of 140.12 g/mol. Its IUPAC name is 1,2,4,3-trioxathiane 3,3-dioxide.

Molecular Properties

Compound Name1,2,4,3-trioxathiane 3,3-dioxide
PubChem CID19814851
Molecular FormulaC2H4O5S
Molecular Weight140.12 g/mol
Exact Mass139.98
IUPAC Name1,2,4,3-trioxathiane 3,3-dioxide
SMILESO=S1(=O)OCCOO1
InChIInChI=1S/C2H4O5S/c3-8(4)6-2-1-5-7-8/h1-2H2
InChIKeyYNDGLMYLSGEDHX-UHFFFAOYSA-N
XLogP-0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.12
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,9-Octaoxa-8lambda6-thiacycloundecane 8,8-dioxide
CID 87249706
1,4,2,3-Dioxadithiane 2,3-dioxide
CID 153980522
CID 172760571
CID 172760571
Azane;1,2,4,3-trioxathiane 3,3-dioxide
CID 172777670
CID 172854366
CID 172854366
1,2,4,3-Trioxathiane 3,3-dioxide;hydrate
CID 174833431
Barium(2+);hydride;1,2,4,3-trioxathiane 3,3-dioxide
CID 174863022
1,4,2,3-Dioxadithiane 2,2,3,3-tetraoxide
CID 175415847
1,2,3,4,5,6,7,8,10-Nonaoxa-9lambda6-thiacyclododecane 9,9-dioxide
CID 88624468

Frequently Asked Questions

What is the IUPAC name of 1,2,4,3-trioxathiane 3,3-dioxide?
The IUPAC name of 1,2,4,3-trioxathiane 3,3-dioxide (CID 19814851) is 1,2,4,3-trioxathiane 3,3-dioxide.
What is the SMILES notation for 1,2,4,3-trioxathiane 3,3-dioxide?
The canonical SMILES for 1,2,4,3-trioxathiane 3,3-dioxide is O=S1(=O)OCCOO1.
What is the InChIKey of 1,2,4,3-trioxathiane 3,3-dioxide?
The InChIKey is YNDGLMYLSGEDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S/c3-8(4)6-2-1-5-7-8/h1-2H2.
What are the key properties of 1,2,4,3-trioxathiane 3,3-dioxide?
1,2,4,3-trioxathiane 3,3-dioxide has a molecular weight of 140.12 g/mol, XLogP of -0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,3-trioxathiane 3,3-dioxide is sourced from PubChem (CID 19814851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).