3-ethoxy-1-methylsulfonylbutane

C7H16O3S — CID 57129282

IUPAC3-ethoxy-1-methylsulfonylbutane
SMILESCCOC(C)CCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-10-7(2)5-6-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyPLTVYSJTEAOGDN-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds5

About 3-ethoxy-1-methylsulfonylbutane

3-ethoxy-1-methylsulfonylbutane (PubChem CID 57129282) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-ethoxy-1-methylsulfonylbutane.

Molecular Properties

Compound Name3-ethoxy-1-methylsulfonylbutane
PubChem CID57129282
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name3-ethoxy-1-methylsulfonylbutane
SMILESCCOC(C)CCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-10-7(2)5-6-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyPLTVYSJTEAOGDN-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-methylsulfonylbutane?
The IUPAC name of 3-ethoxy-1-methylsulfonylbutane (CID 57129282) is 3-ethoxy-1-methylsulfonylbutane.
What is the SMILES notation for 3-ethoxy-1-methylsulfonylbutane?
The canonical SMILES for 3-ethoxy-1-methylsulfonylbutane is CCOC(C)CCS(C)(=O)=O.
What is the InChIKey of 3-ethoxy-1-methylsulfonylbutane?
The InChIKey is PLTVYSJTEAOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-10-7(2)5-6-11(3,8)9/h7H,4-6H2,1-3H3.
What are the key properties of 3-ethoxy-1-methylsulfonylbutane?
3-ethoxy-1-methylsulfonylbutane has a molecular weight of 180.27 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-methylsulfonylbutane is sourced from PubChem (CID 57129282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).