3,3-dibutyl-1,2,4,5,7-tetraoxathiocane

C11H22O4S — CID 154699276

IUPAC3,3-dibutyl-1,2,4,5,7-tetraoxathiocane
SMILESCCCCC1(CCCC)OOCSCOO1
InChIInChI=1S/C11H22O4S/c1-3-5-7-11(8-6-4-2)14-12-9-16-10-13-15-11/h3-10H2,1-2H3
InChIKeyXLFGNMLUPHHFJD-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.62
Rot. Bonds6

About 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane

3,3-dibutyl-1,2,4,5,7-tetraoxathiocane (PubChem CID 154699276) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane.

Molecular Properties

Compound Name3,3-dibutyl-1,2,4,5,7-tetraoxathiocane
PubChem CID154699276
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name3,3-dibutyl-1,2,4,5,7-tetraoxathiocane
SMILESCCCCC1(CCCC)OOCSCOO1
InChIInChI=1S/C11H22O4S/c1-3-5-7-11(8-6-4-2)14-12-9-16-10-13-15-11/h3-10H2,1-2H3
InChIKeyXLFGNMLUPHHFJD-UHFFFAOYSA-N
XLogP3.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.62
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

3,3,6,6,9,9-hexapentyl-1,2,4,5,7,8-hexaoxonane
CID 10745423
2,2-dibutyl-5-(iodomethyl)-1,3-dioxane
CID 129239768
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
3-ethyl-3-octyldioxirane
CID 89239410
2,2-dibutyl-5-ethyl-1,3-dioxane
CID 129267797
2-butyl-2-(3-chloropropyl)-1,3-dioxolane
CID 177295352
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2,2,6,6-tetrabutylpiperidine
CID 22415175
4,4-dioctyl-1,3-oxazolidine
CID 66910759
2-butyl-2-methylthiirane
CID 12666043
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane?
The IUPAC name of 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane (CID 154699276) is 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane.
What is the SMILES notation for 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane?
The canonical SMILES for 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane is CCCCC1(CCCC)OOCSCOO1.
What is the InChIKey of 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane?
The InChIKey is XLFGNMLUPHHFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-3-5-7-11(8-6-4-2)14-12-9-16-10-13-15-11/h3-10H2,1-2H3.
What are the key properties of 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane?
3,3-dibutyl-1,2,4,5,7-tetraoxathiocane has a molecular weight of 250.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-1,2,4,5,7-tetraoxathiocane is sourced from PubChem (CID 154699276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).