(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate

C10H16O5S — CID 67182941

IUPAC(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1OC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-4-6(2)9(12)15-10-14-8(5-16-10)13-7(3)11/h6,8,10H,4-5H2,1-3H3
InChIKeyGUABUZYCJWIPFS-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.51
Rot. Bonds4

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

(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate (PubChem CID 67182941) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate
PubChem CID67182941
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1OC(OC(C)=O)CS1
InChIInChI=1S/C10H16O5S/c1-4-6(2)9(12)15-10-14-8(5-16-10)13-7(3)11/h6,8,10H,4-5H2,1-3H3
InChIKeyGUABUZYCJWIPFS-UHFFFAOYSA-N
XLogP1.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.51
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) 2-methylbutanoate?
The IUPAC name of (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate (CID 67182941) is (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate?
The canonical SMILES for (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC1OC(OC(C)=O)CS1.
What is the InChIKey of (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate?
The InChIKey is GUABUZYCJWIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c1-4-6(2)9(12)15-10-14-8(5-16-10)13-7(3)11/h6,8,10H,4-5H2,1-3H3.
What are the key properties of (5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate?
(5-acetyloxy-1,3-oxathiolan-2-yl) 2-methylbutanoate has a molecular weight of 248.30 g/mol, XLogP of 1.51, 4 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) 2-methylbutanoate is sourced from PubChem (CID 67182941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).