[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate

C10H16O5S — CID 141072389

IUPAC[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CSC(COC(C)(C)C=O)O1
InChIInChI=1S/C10H16O5S/c1-7(12)14-8-5-16-9(15-8)4-13-10(2,3)6-11/h6,8-9H,4-5H2,1-3H3
InChIKeyFHXOWELAKUKWEG-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.96
Rot. Bonds5

About [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate

[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate (PubChem CID 141072389) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate.

Molecular Properties

Compound Name[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
PubChem CID141072389
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CSC(COC(C)(C)C=O)O1
InChIInChI=1S/C10H16O5S/c1-7(12)14-8-5-16-9(15-8)4-13-10(2,3)6-11/h6,8-9H,4-5H2,1-3H3
InChIKeyFHXOWELAKUKWEG-UHFFFAOYSA-N
XLogP0.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl acetate
CID 54269499
[(2S)-5-acetyloxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 11118412
(2S,5R)-5-acetyloxy-1,3-oxathiolane-2-carboxylic acid
CID 10012786
(5,6-dimethyl-1,4-oxathian-2-yl) 2-chloroacetate
CID 59638144
[(2S,5R)-5-ethoxy-1,3-oxathiolan-2-yl]methyl benzoate
CID 11161502
(6-acetyloxy-1,4-oxathian-3-yl) butanoate
CID 163691619
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]acetic acid
CID 15343953
[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
1-(5-acetyloxy-1,3-oxathiolan-2-yl)but-2-ynyl benzoate
CID 121280660
[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] acetate
CID 90165528

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate?
The IUPAC name of [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate (CID 141072389) is [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate.
What is the SMILES notation for [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate?
The canonical SMILES for [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate is CC(=O)OC1CSC(COC(C)(C)C=O)O1.
What is the InChIKey of [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate?
The InChIKey is FHXOWELAKUKWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-7(12)14-8-5-16-9(15-8)4-13-10(2,3)6-11/h6,8-9H,4-5H2,1-3H3.
What are the key properties of [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate?
[2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate has a molecular weight of 248.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1-oxopropan-2-yl)oxymethyl]-1,3-oxathiolan-5-yl] acetate is sourced from PubChem (CID 141072389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).