1-ethoxy-4-methylsulfonylbutane

C7H16O3S — CID 19901590

IUPAC1-ethoxy-4-methylsulfonylbutane
SMILESCCOCCCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-3-10-6-4-5-7-11(2,8)9/h3-7H2,1-2H3
InChIKeyAVVNAARQKOGQMR-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds6

About 1-ethoxy-4-methylsulfonylbutane

1-ethoxy-4-methylsulfonylbutane (PubChem CID 19901590) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-ethoxy-4-methylsulfonylbutane.

Molecular Properties

Compound Name1-ethoxy-4-methylsulfonylbutane
PubChem CID19901590
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-ethoxy-4-methylsulfonylbutane
SMILESCCOCCCCS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-3-10-6-4-5-7-11(2,8)9/h3-7H2,1-2H3
InChIKeyAVVNAARQKOGQMR-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

Methoxysulfolane
CID 53796559
1-Ethoxy-2-methylsulfonylethane
CID 57638474
4-Butoxybutane-1-sulfonyl chloride
CID 64199761
Methyl tetrahydropyranyl sulfone
CID 69274484
Methoxypropyl sulfone
CID 87183022
Butoxysulfolane
CID 129785244
Ethoxysulfolane
CID 129789412
3-Methylsulfonyloxane
CID 13863164
(3R)-3-methylsulfonyloxane
CID 15939413
3-Fluoro-1-methoxy-3-propan-2-ylsulfonylbutane
CID 159610843
3-Fluoro-1-methoxy-3-methylsulfonylbutane
CID 159924520
3-Ethylsulfonyl-3-fluoro-1-methoxybutane
CID 161159165

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-methylsulfonylbutane?
The IUPAC name of 1-ethoxy-4-methylsulfonylbutane (CID 19901590) is 1-ethoxy-4-methylsulfonylbutane.
What is the SMILES notation for 1-ethoxy-4-methylsulfonylbutane?
The canonical SMILES for 1-ethoxy-4-methylsulfonylbutane is CCOCCCCS(C)(=O)=O.
What is the InChIKey of 1-ethoxy-4-methylsulfonylbutane?
The InChIKey is AVVNAARQKOGQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-3-10-6-4-5-7-11(2,8)9/h3-7H2,1-2H3.
What are the key properties of 1-ethoxy-4-methylsulfonylbutane?
1-ethoxy-4-methylsulfonylbutane has a molecular weight of 180.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-methylsulfonylbutane is sourced from PubChem (CID 19901590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).