ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile

C11H25NO5S — CID 91559664

IUPACethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile
SMILESCCOCC.CCOOCC.CS(=O)(=O)CC#N
InChIInChI=1S/C4H10O2.C4H10O.C3H5NO2S/c1-3-5-6-4-2;1-3-5-4-2;1-7(5,6)3-2-4/h3-4H2,1-2H3;3-4H2,1-2H3;3H2,1H3
InChIKeyJMVLHPLNXBXACI-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.57
Rot. Bonds6

About ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile

ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile (PubChem CID 91559664) has the molecular formula C11H25NO5S and a molecular weight of 283.39 g/mol. Its IUPAC name is ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile.

Molecular Properties

Compound Nameethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile
PubChem CID91559664
Molecular FormulaC11H25NO5S
Molecular Weight283.39 g/mol
Exact Mass283.15
IUPAC Nameethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile
SMILESCCOCC.CCOOCC.CS(=O)(=O)CC#N
InChIInChI=1S/C4H10O2.C4H10O.C3H5NO2S/c1-3-5-6-4-2;1-3-5-4-2;1-7(5,6)3-2-4/h3-4H2,1-2H3;3-4H2,1-2H3;3H2,1H3
InChIKeyJMVLHPLNXBXACI-UHFFFAOYSA-N
XLogP1.57
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile?
The IUPAC name of ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile (CID 91559664) is ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile.
What is the SMILES notation for ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile?
The canonical SMILES for ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile is CCOCC.CCOOCC.CS(=O)(=O)CC#N.
What is the InChIKey of ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile?
The InChIKey is JMVLHPLNXBXACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H10O.C3H5NO2S/c1-3-5-6-4-2;1-3-5-4-2;1-7(5,6)3-2-4/h3-4H2,1-2H3;3-4H2,1-2H3;3H2,1H3.
What are the key properties of ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile?
ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile has a molecular weight of 283.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;ethylperoxyethane;2-methylsulfonylacetonitrile is sourced from PubChem (CID 91559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).