[(2S)-oxiran-2-yl]methyl acetate

C5H8O3 — CID 24820386

IUPAC[(2S)-oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C5H8O3/c1-4(6)7-2-5-3-8-5/h5H,2-3H2,1H3/t5-/m1/s1
InChIKeyJKXONPYJVWEAEL-RXMQYKEDSA-N
MW116.12 g/mol
LogP-0.05
Rot. Bonds2

About [(2S)-oxiran-2-yl]methyl acetate

[(2S)-oxiran-2-yl]methyl acetate (PubChem CID 24820386) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl acetate
PubChem CID24820386
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name[(2S)-oxiran-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C5H8O3/c1-4(6)7-2-5-3-8-5/h5H,2-3H2,1H3/t5-/m1/s1
InChIKeyJKXONPYJVWEAEL-RXMQYKEDSA-N
XLogP-0.05
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.05
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 [(2S)-oxiran-2-yl]methyl acetate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl acetate (CID 24820386) is [(2S)-oxiran-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl acetate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl acetate is CC(=O)OC[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl acetate?
The InChIKey is JKXONPYJVWEAEL-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)7-2-5-3-8-5/h5H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl acetate?
[(2S)-oxiran-2-yl]methyl acetate has a molecular weight of 116.12 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl acetate is sourced from PubChem (CID 24820386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).