(3S,4S)-3,4-diethyldioxetane

C6H12O2 — CID 71414825

IUPAC(3S,4S)-3,4-diethyldioxetane
SMILESCC[C@@H]1OO[C@H]1CC
InChIInChI=1S/C6H12O2/c1-3-5-6(4-2)8-7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyPNBGIVLARUKXJI-WDSKDSINSA-N
MW116.16 g/mol
LogP1.51
Rot. Bonds2

About (3S,4S)-3,4-diethyldioxetane

(3S,4S)-3,4-diethyldioxetane (PubChem CID 71414825) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (3S,4S)-3,4-diethyldioxetane.

Molecular Properties

Compound Name(3S,4S)-3,4-diethyldioxetane
PubChem CID71414825
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(3S,4S)-3,4-diethyldioxetane
SMILESCC[C@@H]1OO[C@H]1CC
InChIInChI=1S/C6H12O2/c1-3-5-6(4-2)8-7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyPNBGIVLARUKXJI-WDSKDSINSA-N
XLogP1.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol
CID 123257912
3-ethyldioxirane
CID 20507404
2-ethyl-5-sulfanyloxolane-3,4-diol
CID 130303244
(5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl)methylphosphane
CID 149474091
4,5-diethyl-2,2-difluoro-1,3-dioxolane
CID 163770260
2,2,4,5-tetraethyl-1,3-dioxolane
CID 89360618
(2S,3S)-2-ethenyl-3-ethyloxirane
CID 134927722
(2S,3S)-2-ethyl-3,4,5-trimethyloxolane
CID 59088156
(4R)-4,8-diethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 58960567
2-ethyl-3-propan-2-yloxirane
CID 22934413
2-ethyl-3-(trifluoromethyl)oxirane
CID 119096336
4,5-diethyl-1,3-dioxolane;2,3-diethyloxirane
CID 142047920

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-diethyldioxetane?
The IUPAC name of (3S,4S)-3,4-diethyldioxetane (CID 71414825) is (3S,4S)-3,4-diethyldioxetane.
What is the SMILES notation for (3S,4S)-3,4-diethyldioxetane?
The canonical SMILES for (3S,4S)-3,4-diethyldioxetane is CC[C@@H]1OO[C@H]1CC.
What is the InChIKey of (3S,4S)-3,4-diethyldioxetane?
The InChIKey is PNBGIVLARUKXJI-WDSKDSINSA-N. The full InChI is InChI=1S/C6H12O2/c1-3-5-6(4-2)8-7-5/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-3,4-diethyldioxetane?
(3S,4S)-3,4-diethyldioxetane has a molecular weight of 116.16 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-diethyldioxetane is sourced from PubChem (CID 71414825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).