2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide

C13H24O5S2 — CID 176603766

IUPAC2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(CCCOC=C(C)C)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H24O5S2/c1-4-13(6-5-7-18-10-12(2)3)11-19(14,15)8-9-20(13,16)17/h10H,4-9,11H2,1-3H3
InChIKeyZAZMRDHGVLPCJG-UHFFFAOYSA-N
MW324.46 g/mol
LogP1.70
Rot. Bonds6

About 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide

2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide (PubChem CID 176603766) has the molecular formula C13H24O5S2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
PubChem CID176603766
Molecular FormulaC13H24O5S2
Molecular Weight324.46 g/mol
Exact Mass324.11
IUPAC Name2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide
SMILESCCC1(CCCOC=C(C)C)CS(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C13H24O5S2/c1-4-13(6-5-7-18-10-12(2)3)11-19(14,15)8-9-20(13,16)17/h10H,4-9,11H2,1-3H3
InChIKeyZAZMRDHGVLPCJG-UHFFFAOYSA-N
XLogP1.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 51.70
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-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiolane 1,1-dioxide
CID 176602909
4-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176602955
2-Ethyl-2-(2-methylprop-1-enoxymethyl)-1,4-dithiane 1,1,4,4-tetraoxide
CID 176602988
2-Methyl-2-(2-methylprop-1-enoxymethyl)thiane 1-oxide
CID 176602999
2-Methyl-2-[2-(2-methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603004
4-Ethyl-4-[3-(2-methylprop-1-enoxy)propyl]thiane 1-oxide
CID 176603005
2-(Cyclohexylidenemethoxymethyl)-2-ethylthiane 1,1-dioxide
CID 176603023
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1-oxide
CID 176603043
3-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603078
3-[2-(2-Methylprop-1-enoxy)ethyl]thiane 1,1-dioxide
CID 176603119
2-Ethyl-2-[3-(2-methylprop-1-enoxy)propyl]thiirane 1,1-dioxide
CID 176603163
4-[3-[(E)-prop-1-enoxy]propyl]thiane 1,1-dioxide
CID 176603206

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The IUPAC name of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide (CID 176603766) is 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The canonical SMILES for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide is CCC1(CCCOC=C(C)C)CS(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
The InChIKey is ZAZMRDHGVLPCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S2/c1-4-13(6-5-7-18-10-12(2)3)11-19(14,15)8-9-20(13,16)17/h10H,4-9,11H2,1-3H3.
What are the key properties of 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide?
2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide has a molecular weight of 324.46 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[3-(2-methylprop-1-enoxy)propyl]-1,4-dithiane 1,1,4,4-tetraoxide is sourced from PubChem (CID 176603766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).