3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane

C12H16O3S2 — CID 102357053

IUPAC3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane
SMILESCCC1OC1(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S2/c1-4-11-12(15-11,16-3)17(13,14)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyKLEZHZYTTSJJQP-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.59
Rot. Bonds4

About 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane

3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane (PubChem CID 102357053) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane.

Molecular Properties

Compound Name3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane
PubChem CID102357053
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane
SMILESCCC1OC1(SC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O3S2/c1-4-11-12(15-11,16-3)17(13,14)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3
InChIKeyKLEZHZYTTSJJQP-UHFFFAOYSA-N
XLogP2.59
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane?
The IUPAC name of 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane (CID 102357053) is 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane.
What is the SMILES notation for 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane?
The canonical SMILES for 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane is CCC1OC1(SC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane?
The InChIKey is KLEZHZYTTSJJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-4-11-12(15-11,16-3)17(13,14)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane?
3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane has a molecular weight of 272.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methylphenyl)sulfonyl-2-methylsulfanyloxirane is sourced from PubChem (CID 102357053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).