(4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate

C10H16O5S — CID 67182327

IUPAC(4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OCC(OC(C)=O)S1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)13-5-9-14-6-10(16-9)15-7(2)11/h9-10H,3-6H2,1-2H3
InChIKeyKASNHYFQZLEBPX-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.31
Rot. Bonds5

About (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate

(4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate (PubChem CID 67182327) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate.

Molecular Properties

Compound Name(4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate
PubChem CID67182327
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name(4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OCC(OC(C)=O)S1
InChIInChI=1S/C10H16O5S/c1-3-4-8(12)13-5-9-14-6-10(16-9)15-7(2)11/h9-10H,3-6H2,1-2H3
InChIKeyKASNHYFQZLEBPX-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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate?
The IUPAC name of (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate (CID 67182327) is (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate.
What is the SMILES notation for (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate?
The canonical SMILES for (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate is CCCC(=O)OCC1OCC(OC(C)=O)S1.
What is the InChIKey of (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate?
The InChIKey is KASNHYFQZLEBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-3-4-8(12)13-5-9-14-6-10(16-9)15-7(2)11/h9-10H,3-6H2,1-2H3.
What are the key properties of (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate?
(4-acetyloxy-1,3-oxathiolan-2-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 (4-acetyloxy-1,3-oxathiolan-2-yl)methyl butanoate is sourced from PubChem (CID 67182327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).