1-ethenoxy-3-methylsulfonylpropane

C6H12O3S — CID 118629986

IUPAC1-ethenoxy-3-methylsulfonylpropane
SMILESC=COCCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-9-5-4-6-10(2,7)8/h3H,1,4-6H2,2H3
InChIKeyONNQKXCNPBUWDB-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.58
Rot. Bonds5

About 1-ethenoxy-3-methylsulfonylpropane

1-ethenoxy-3-methylsulfonylpropane (PubChem CID 118629986) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-ethenoxy-3-methylsulfonylpropane.

Molecular Properties

Compound Name1-ethenoxy-3-methylsulfonylpropane
PubChem CID118629986
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-ethenoxy-3-methylsulfonylpropane
SMILESC=COCCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-9-5-4-6-10(2,7)8/h3H,1,4-6H2,2H3
InChIKeyONNQKXCNPBUWDB-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethenoxy-3-methylsulfonylpropane?
The IUPAC name of 1-ethenoxy-3-methylsulfonylpropane (CID 118629986) is 1-ethenoxy-3-methylsulfonylpropane.
What is the SMILES notation for 1-ethenoxy-3-methylsulfonylpropane?
The canonical SMILES for 1-ethenoxy-3-methylsulfonylpropane is C=COCCCS(C)(=O)=O.
What is the InChIKey of 1-ethenoxy-3-methylsulfonylpropane?
The InChIKey is ONNQKXCNPBUWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-9-5-4-6-10(2,7)8/h3H,1,4-6H2,2H3.
What are the key properties of 1-ethenoxy-3-methylsulfonylpropane?
1-ethenoxy-3-methylsulfonylpropane has a molecular weight of 164.23 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-3-methylsulfonylpropane is sourced from PubChem (CID 118629986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).