2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide

C9H16O5S2 — CID 176603648

IUPAC2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC=COCC1(CC)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H16O5S2/c1-3-9(7-14-4-2)8-15(10,11)5-6-16(9,12)13/h4H,2-3,5-8H2,1H3
InChIKeyAFSHXLISKRFZOA-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.14
Rot. Bonds4

About 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide

2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603648) has the molecular formula C9H16O5S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603648
Molecular FormulaC9H16O5S2
Molecular Weight268.36 g/mol
Exact Mass268.04
IUPAC Name2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide
SMILESC=COCC1(CC)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C9H16O5S2/c1-3-9(7-14-4-2)8-15(10,11)5-6-16(9,12)13/h4H,2-3,5-8H2,1H3
InChIKeyAFSHXLISKRFZOA-UHFFFAOYSA-N
XLogP0.14
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2-Ethenoxyethyl)-2-methyl-1,4-dithiane 1,4-dioxide
CID 176602971
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,4-dioxide
CID 176602977
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176602988
2-ethyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603044
4-(1-Ethenoxyethyl)thiane 1,1-dioxide
CID 176603056
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
4-(2-Ethenoxyethyl)thiane 1,1-dioxide
CID 176603730
2-(2-Ethenoxyethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603767
2-[2-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603777
4-(2-Ethenoxyethyl)-4-methylthiane 1,1-dioxide
CID 176604191
2-methyl-2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604258
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176604332

Frequently Asked Questions

What is the IUPAC name of 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603648) is 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is C=COCC1(CC)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is AFSHXLISKRFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S2/c1-3-9(7-14-4-2)8-15(10,11)5-6-16(9,12)13/h4H,2-3,5-8H2,1H3.
What are the key properties of 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide?
2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 268.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethenoxymethyl)-2-ethyl-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).