3-(benzenesulfinyl)-4-ethenyloxan-2-one

C13H14O3S — CID 14862277

IUPAC3-(benzenesulfinyl)-4-ethenyloxan-2-one
SMILESC=CC1CCOC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-10-8-9-16-13(14)12(10)17(15)11-6-4-3-5-7-11/h2-7,10,12H,1,8-9H2
InChIKeyJXBWHXSJHRDEHL-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.91
Rot. Bonds3

About 3-(benzenesulfinyl)-4-ethenyloxan-2-one

3-(benzenesulfinyl)-4-ethenyloxan-2-one (PubChem CID 14862277) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-4-ethenyloxan-2-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-4-ethenyloxan-2-one
PubChem CID14862277
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name3-(benzenesulfinyl)-4-ethenyloxan-2-one
SMILESC=CC1CCOC(=O)C1S(=O)c1ccccc1
InChIInChI=1S/C13H14O3S/c1-2-10-8-9-16-13(14)12(10)17(15)11-6-4-3-5-7-11/h2-7,10,12H,1,8-9H2
InChIKeyJXBWHXSJHRDEHL-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-4-ethenyloxan-2-one?
The IUPAC name of 3-(benzenesulfinyl)-4-ethenyloxan-2-one (CID 14862277) is 3-(benzenesulfinyl)-4-ethenyloxan-2-one.
What is the SMILES notation for 3-(benzenesulfinyl)-4-ethenyloxan-2-one?
The canonical SMILES for 3-(benzenesulfinyl)-4-ethenyloxan-2-one is C=CC1CCOC(=O)C1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-4-ethenyloxan-2-one?
The InChIKey is JXBWHXSJHRDEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-2-10-8-9-16-13(14)12(10)17(15)11-6-4-3-5-7-11/h2-7,10,12H,1,8-9H2.
What are the key properties of 3-(benzenesulfinyl)-4-ethenyloxan-2-one?
3-(benzenesulfinyl)-4-ethenyloxan-2-one has a molecular weight of 250.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-4-ethenyloxan-2-one is sourced from PubChem (CID 14862277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).