3-ethylsulfonyl-2,2-dimethyloxirane

C6H12O3S — CID 102567546

IUPAC3-ethylsulfonyl-2,2-dimethyloxirane
SMILESCCS(=O)(=O)C1OC1(C)C
InChIInChI=1S/C6H12O3S/c1-4-10(7,8)5-6(2,3)9-5/h5H,4H2,1-3H3
InChIKeyDLAQDYSPDKIHDY-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.56
Rot. Bonds2

About 3-ethylsulfonyl-2,2-dimethyloxirane

3-ethylsulfonyl-2,2-dimethyloxirane (PubChem CID 102567546) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-ethylsulfonyl-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-ethylsulfonyl-2,2-dimethyloxirane
PubChem CID102567546
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-ethylsulfonyl-2,2-dimethyloxirane
SMILESCCS(=O)(=O)C1OC1(C)C
InChIInChI=1S/C6H12O3S/c1-4-10(7,8)5-6(2,3)9-5/h5H,4H2,1-3H3
InChIKeyDLAQDYSPDKIHDY-UHFFFAOYSA-N
XLogP0.56
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylsulfonyl-2,2-dimethyloxirane?
The IUPAC name of 3-ethylsulfonyl-2,2-dimethyloxirane (CID 102567546) is 3-ethylsulfonyl-2,2-dimethyloxirane.
What is the SMILES notation for 3-ethylsulfonyl-2,2-dimethyloxirane?
The canonical SMILES for 3-ethylsulfonyl-2,2-dimethyloxirane is CCS(=O)(=O)C1OC1(C)C.
What is the InChIKey of 3-ethylsulfonyl-2,2-dimethyloxirane?
The InChIKey is DLAQDYSPDKIHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-4-10(7,8)5-6(2,3)9-5/h5H,4H2,1-3H3.
What are the key properties of 3-ethylsulfonyl-2,2-dimethyloxirane?
3-ethylsulfonyl-2,2-dimethyloxirane has a molecular weight of 164.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2,2-dimethyloxirane is sourced from PubChem (CID 102567546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).