3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide

C4H8O5S — CID 134298738

IUPAC3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide
SMILESCC1OOC(C)S(=O)(=O)O1
InChIInChI=1S/C4H8O5S/c1-3-7-8-4(2)10(5,6)9-3/h3-4H,1-2H3
InChIKeyFPVJYGAREFRUOB-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.01
Rot. Bonds

About 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide

3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide (PubChem CID 134298738) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide.

Molecular Properties

Compound Name3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide
PubChem CID134298738
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide
SMILESCC1OOC(C)S(=O)(=O)O1
InChIInChI=1S/C4H8O5S/c1-3-7-8-4(2)10(5,6)9-3/h3-4H,1-2H3
InChIKeyFPVJYGAREFRUOB-UHFFFAOYSA-N
XLogP-0.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide?
The IUPAC name of 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide (CID 134298738) is 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide.
What is the SMILES notation for 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide?
The canonical SMILES for 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide is CC1OOC(C)S(=O)(=O)O1.
What is the InChIKey of 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide?
The InChIKey is FPVJYGAREFRUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-3-7-8-4(2)10(5,6)9-3/h3-4H,1-2H3.
What are the key properties of 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide?
3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide has a molecular weight of 168.17 g/mol, XLogP of -0.01, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,2,4,5-trioxathiane 5,5-dioxide is sourced from PubChem (CID 134298738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).