2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide

C11H20O5S2 — CID 176604332

IUPAC2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(C)=COCCC1(C)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C11H20O5S2/c1-10(2)8-16-5-4-11(3)9-17(12,13)6-7-18(11,14)15/h8H,4-7,9H2,1-3H3
InChIKeyVZOAGVXYNAFXBU-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.92
Rot. Bonds4

About 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide

2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176604332) has the molecular formula C11H20O5S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176604332
Molecular FormulaC11H20O5S2
Molecular Weight296.41 g/mol
Exact Mass296.08
IUPAC Name2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(C)=COCCC1(C)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C11H20O5S2/c1-10(2)8-16-5-4-11(3)9-17(12,13)6-7-18(11,14)15/h8H,4-7,9H2,1-3H3
InChIKeyVZOAGVXYNAFXBU-UHFFFAOYSA-N
XLogP0.92
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176604332) is 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is CC(C)=COCCC1(C)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is VZOAGVXYNAFXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S2/c1-10(2)8-16-5-4-11(3)9-17(12,13)6-7-18(11,14)15/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 296.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176604332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).