3-(2-methylsulfonylethoxy)prop-1-ene

C6H12O3S — CID 57200585

IUPAC3-(2-methylsulfonylethoxy)prop-1-ene
SMILESC=CCOCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-9-5-6-10(2,7)8/h3H,1,4-6H2,2H3
InChIKeyCSEIBMYBZLGKRN-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.23
Rot. Bonds5

About 3-(2-methylsulfonylethoxy)prop-1-ene

3-(2-methylsulfonylethoxy)prop-1-ene (PubChem CID 57200585) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-(2-methylsulfonylethoxy)prop-1-ene.

Molecular Properties

Compound Name3-(2-methylsulfonylethoxy)prop-1-ene
PubChem CID57200585
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-(2-methylsulfonylethoxy)prop-1-ene
SMILESC=CCOCCS(C)(=O)=O
InChIInChI=1S/C6H12O3S/c1-3-4-9-5-6-10(2,7)8/h3H,1,4-6H2,2H3
InChIKeyCSEIBMYBZLGKRN-UHFFFAOYSA-N
XLogP0.23
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 ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-methylsulfonylethoxy)prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethoxy)prop-1-ene?
The IUPAC name of 3-(2-methylsulfonylethoxy)prop-1-ene (CID 57200585) is 3-(2-methylsulfonylethoxy)prop-1-ene.
What is the SMILES notation for 3-(2-methylsulfonylethoxy)prop-1-ene?
The canonical SMILES for 3-(2-methylsulfonylethoxy)prop-1-ene is C=CCOCCS(C)(=O)=O.
What is the InChIKey of 3-(2-methylsulfonylethoxy)prop-1-ene?
The InChIKey is CSEIBMYBZLGKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-3-4-9-5-6-10(2,7)8/h3H,1,4-6H2,2H3.
What are the key properties of 3-(2-methylsulfonylethoxy)prop-1-ene?
3-(2-methylsulfonylethoxy)prop-1-ene has a molecular weight of 164.23 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethoxy)prop-1-ene is sourced from PubChem (CID 57200585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).