[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate

C10H16O5S — CID 54312614

IUPAC[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate
SMILESCCCC(=O)OC(OC(C)=O)C1CSCO1
InChIInChI=1S/C10H16O5S/c1-3-4-9(12)15-10(14-7(2)11)8-5-16-6-13-8/h8,10H,3-6H2,1-2H3
InChIKeySLYSSKMAPFCZQF-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.31
Rot. Bonds5

About [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate

[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate (PubChem CID 54312614) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate.

Molecular Properties

Compound Name[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate
PubChem CID54312614
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate
SMILESCCCC(=O)OC(OC(C)=O)C1CSCO1
InChIInChI=1S/C10H16O5S/c1-3-4-9(12)15-10(14-7(2)11)8-5-16-6-13-8/h8,10H,3-6H2,1-2H3
InChIKeySLYSSKMAPFCZQF-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate?
The IUPAC name of [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate (CID 54312614) is [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate.
What is the SMILES notation for [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate?
The canonical SMILES for [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate is CCCC(=O)OC(OC(C)=O)C1CSCO1.
What is the InChIKey of [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate?
The InChIKey is SLYSSKMAPFCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-4-9(12)15-10(14-7(2)11)8-5-16-6-13-8/h8,10H,3-6H2,1-2H3.
What are the key properties of [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate?
[acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate has a molecular weight of 248.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(1,3-oxathiolan-5-yl)methyl] butanoate is sourced from PubChem (CID 54312614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).