(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate

C8H12O5S — CID 22607113

IUPAC(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)CS1
InChIInChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChIKeyRJDQNCIJIBLJIS-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.53
Rot. Bonds3

About (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate

(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate (PubChem CID 22607113) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate
PubChem CID22607113
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Name(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)CS1
InChIInChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3
InChIKeyRJDQNCIJIBLJIS-UHFFFAOYSA-N
XLogP0.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate?
The IUPAC name of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate (CID 22607113) is (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate?
The canonical SMILES for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)CS1.
What is the InChIKey of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate?
The InChIKey is RJDQNCIJIBLJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5S/c1-5(9)11-3-8-13-7(4-14-8)12-6(2)10/h7-8H,3-4H2,1-2H3.
What are the key properties of (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate?
(5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate has a molecular weight of 220.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-1,3-oxathiolan-2-yl)methyl acetate is sourced from PubChem (CID 22607113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).