[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate

C11H19O5S+ — CID 58780042

IUPAC[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C11H19O5S/c1-9(2)11(13)16-8-15-10(12)7-17-5-3-14-4-6-17/h9H,3-8H2,1-2H3/q+1
InChIKeyLWPBKTNMGUGUPC-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.33
Rot. Bonds5

About [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate

[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate (PubChem CID 58780042) has the molecular formula C11H19O5S+ and a molecular weight of 263.33 g/mol. Its IUPAC name is [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate
PubChem CID58780042
Molecular FormulaC11H19O5S+
Molecular Weight263.33 g/mol
Exact Mass263.09
IUPAC Name[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C11H19O5S/c1-9(2)11(13)16-8-15-10(12)7-17-5-3-14-4-6-17/h9H,3-8H2,1-2H3/q+1
InChIKeyLWPBKTNMGUGUPC-UHFFFAOYSA-N
XLogP0.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779988
2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779972
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
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483
2-(1,4-oxathian-4-ium-4-yl)acetate
CID 15687282
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
(2-cyclohexylacetyl)oxymethyl 2-methylpropanoate
CID 121486100
2-morpholin-4-ylpropyl 2-methylpropanoate
CID 131966450
ethyl 2-(thian-1-ium-1-yl)acetate bromide
CID 10825824
2-methylpropanoyloxymethyl 4-(morpholin-4-ylmethyl)benzoate
CID 18710298
propanoyloxymethyl 2-[4-[1-oxo-1-(propanoyloxymethoxy)propan-2-yl]oxolan-3-yl]propanoate
CID 153281111
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056

Frequently Asked Questions

What is the IUPAC name of [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate (CID 58780042) is [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)C[S+]1CCOCC1.
What is the InChIKey of [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate?
The InChIKey is LWPBKTNMGUGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O5S/c1-9(2)11(13)16-8-15-10(12)7-17-5-3-14-4-6-17/h9H,3-8H2,1-2H3/q+1.
What are the key properties of [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate?
[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate has a molecular weight of 263.33 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 58780042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).