2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

C10H17O5S+ — CID 58779988

IUPAC2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(=O)OCCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H17O5S/c1-9(11)14-2-3-15-10(12)8-16-6-4-13-5-7-16/h2-8H2,1H3/q+1
InChIKeyOIRWZAXKTFRDAE-UHFFFAOYSA-N
MW249.31 g/mol
LogP-0.26
Rot. Bonds5

About 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (PubChem CID 58779988) has the molecular formula C10H17O5S+ and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
PubChem CID58779988
Molecular FormulaC10H17O5S+
Molecular Weight249.31 g/mol
Exact Mass249.08
IUPAC Name2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCC(=O)OCCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C10H17O5S/c1-9(11)14-2-3-15-10(12)8-16-6-4-13-5-7-16/h2-8H2,1H3/q+1
InChIKeyOIRWZAXKTFRDAE-UHFFFAOYSA-N
XLogP-0.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779972
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780076
[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate
CID 58780042
1,4-dioxane;propyl acetate
CID 175904489
2-(1,4-oxathian-4-ium-4-yl)acetate
CID 15687282
butyl acetate;oxolane;propan-2-one
CID 158259250
2-acetyloxyethyl acetate;2,5-dihydrofuran
CID 161155576
dibutyl-[2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium;dibutyl-[2-oxo-2-(2-propanoyloxyethoxy)ethyl]sulfanium;diethyl-[2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium;diethyl-[2-oxo-2-(2-propanoyloxyethoxy)ethyl]sulfanium;dimethyl-[2-[2-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]sulfanium;dimethyl-[2-oxo-2-(2-propanoyloxyethoxy)ethyl]sulfanium;2-[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxyethyl 2-methylpropanoate;2-[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxyethyl propanoate;2-[2-(thian-1-ium-1-yl)acetyl]oxyethyl 2-methylpropanoate;2-[2-(thian-1-ium-1-yl)acetyl]oxyethyl propanoate;2-[2-(thiolan-1-ium-1-yl)acetyl]oxyethyl 2-methylpropanoate
CID 159235618
butyl acetate;butyl propanoate
CID 146454532
2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780050
2-acetyloxyethyl 3-aminopropanoate
CID 22321345
2-(2-acetyloxyethylamino)ethyl propanoate
CID 89063428

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The IUPAC name of 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (CID 58779988) is 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.
What is the SMILES notation for 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The canonical SMILES for 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is CC(=O)OCCOC(=O)C[S+]1CCOCC1.
What is the InChIKey of 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The InChIKey is OIRWZAXKTFRDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O5S/c1-9(11)14-2-3-15-10(12)8-16-6-4-13-5-7-16/h2-8H2,1H3/q+1.
What are the key properties of 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate has a molecular weight of 249.31 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is sourced from PubChem (CID 58779988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).