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

C10H18O5S2 — CID 176603777

IUPAC2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(C)=COCCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H18O5S2/c1-9(2)7-15-4-3-10-8-16(11,12)5-6-17(10,13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyPPVQVSIVXRQCHQ-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.53
Rot. Bonds4

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

2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603777) has the molecular formula C10H18O5S2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603777
Molecular FormulaC10H18O5S2
Molecular Weight282.38 g/mol
Exact Mass282.06
IUPAC Name2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCC(C)=COCCC1CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C10H18O5S2/c1-9(2)7-15-4-3-10-8-16(11,12)5-6-17(10,13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyPPVQVSIVXRQCHQ-UHFFFAOYSA-N
XLogP0.53
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.53
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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Related Compounds

2-(2-Methylprop-2-enylsulfonyl)oxane
CID 162418091
(S)-2-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 162786691
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176602955
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
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603045
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603162
2-[3-(2-Methylprop-1-enoxy)propyl]-1,4-dithiane 1,4-dioxide
CID 176603223
2-[1-(2-Methylprop-1-enoxy)ethyl]-1,4-dithiane 1,4-dioxide
CID 176603332
2-[2-[(E)-prop-1-enoxy]ethyl]-1,4-dithiane 1,1,4,4-tetraoxide
CID 176603424
2-methyl-2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane 1,4-dioxide
CID 176603495

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603777) is 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is CC(C)=COCCC1CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is PPVQVSIVXRQCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S2/c1-9(2)7-15-4-3-10-8-16(11,12)5-6-17(10,13)14/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 282.38 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-1-enoxy)ethyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).