1-ethoxy-3-methylsulfonylbutane

C7H16O3S — CID 54116239

IUPAC1-ethoxy-3-methylsulfonylbutane
SMILESCCOCCC(C)S(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-10-6-5-7(2)11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyTXKDMQUIZKIBOR-UHFFFAOYSA-N
MW180.27 g/mol
LogP0.85
Rot. Bonds5

About 1-ethoxy-3-methylsulfonylbutane

1-ethoxy-3-methylsulfonylbutane (PubChem CID 54116239) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-ethoxy-3-methylsulfonylbutane.

Molecular Properties

Compound Name1-ethoxy-3-methylsulfonylbutane
PubChem CID54116239
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name1-ethoxy-3-methylsulfonylbutane
SMILESCCOCCC(C)S(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-10-6-5-7(2)11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyTXKDMQUIZKIBOR-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

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-ethoxy-3-methylsulfonylbutane?
The IUPAC name of 1-ethoxy-3-methylsulfonylbutane (CID 54116239) is 1-ethoxy-3-methylsulfonylbutane.
What is the SMILES notation for 1-ethoxy-3-methylsulfonylbutane?
The canonical SMILES for 1-ethoxy-3-methylsulfonylbutane is CCOCCC(C)S(C)(=O)=O.
What is the InChIKey of 1-ethoxy-3-methylsulfonylbutane?
The InChIKey is TXKDMQUIZKIBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-10-6-5-7(2)11(3,8)9/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethoxy-3-methylsulfonylbutane?
1-ethoxy-3-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 1-ethoxy-3-methylsulfonylbutane is sourced from PubChem (CID 54116239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).