1-methoxy-3-methylsulfonylpropane

C5H12O3S — CID 23600255

IUPAC1-methoxy-3-methylsulfonylpropane
SMILESCOCCCS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-8-4-3-5-9(2,6)7/h3-5H2,1-2H3
InChIKeyVIGXANAVGQASPM-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.07
Rot. Bonds4

About 1-methoxy-3-methylsulfonylpropane

1-methoxy-3-methylsulfonylpropane (PubChem CID 23600255) has the molecular formula C5H12O3S and a molecular weight of 152.22 g/mol. Its IUPAC name is 1-methoxy-3-methylsulfonylpropane.

Molecular Properties

Compound Name1-methoxy-3-methylsulfonylpropane
PubChem CID23600255
Molecular FormulaC5H12O3S
Molecular Weight152.22 g/mol
Exact Mass152.05
IUPAC Name1-methoxy-3-methylsulfonylpropane
SMILESCOCCCS(C)(=O)=O
InChIInChI=1S/C5H12O3S/c1-8-4-3-5-9(2,6)7/h3-5H2,1-2H3
InChIKeyVIGXANAVGQASPM-UHFFFAOYSA-N
XLogP0.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylsulfonylpropane?
The IUPAC name of 1-methoxy-3-methylsulfonylpropane (CID 23600255) is 1-methoxy-3-methylsulfonylpropane.
What is the SMILES notation for 1-methoxy-3-methylsulfonylpropane?
The canonical SMILES for 1-methoxy-3-methylsulfonylpropane is COCCCS(C)(=O)=O.
What is the InChIKey of 1-methoxy-3-methylsulfonylpropane?
The InChIKey is VIGXANAVGQASPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-8-4-3-5-9(2,6)7/h3-5H2,1-2H3.
What are the key properties of 1-methoxy-3-methylsulfonylpropane?
1-methoxy-3-methylsulfonylpropane has a molecular weight of 152.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methylsulfonylpropane is sourced from PubChem (CID 23600255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).