5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide

C11H14O3S — CID 89286394

IUPAC5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide
SMILESCCc1ccc(C2COS(=O)OC2)cc1
InChIInChI=1S/C11H14O3S/c1-2-9-3-5-10(6-4-9)11-7-13-15(12)14-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyOOEMRUWYINSXEK-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.96
Rot. Bonds2

About 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide

5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide (PubChem CID 89286394) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide
PubChem CID89286394
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide
SMILESCCc1ccc(C2COS(=O)OC2)cc1
InChIInChI=1S/C11H14O3S/c1-2-9-3-5-10(6-4-9)11-7-13-15(12)14-8-11/h3-6,11H,2,7-8H2,1H3
InChIKeyOOEMRUWYINSXEK-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide 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 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide?
The IUPAC name of 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide (CID 89286394) is 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide.
What is the SMILES notation for 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide?
The canonical SMILES for 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide is CCc1ccc(C2COS(=O)OC2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide?
The InChIKey is OOEMRUWYINSXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-9-3-5-10(6-4-9)11-7-13-15(12)14-8-11/h3-6,11H,2,7-8H2,1H3.
What are the key properties of 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide?
5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide has a molecular weight of 226.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1,3,2-dioxathiane 2-oxide is sourced from PubChem (CID 89286394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).