(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate

C8H12O4S — CID 11206498

IUPAC(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-2-3-6(9)11-4-8-12-7(10)5-13-8/h8H,2-5H2,1H3
InChIKeyUHTGOHGMLQZWAT-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.95
Rot. Bonds4

About (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate

(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate (PubChem CID 11206498) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate.

Molecular Properties

Compound Name(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate
PubChem CID11206498
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-2-3-6(9)11-4-8-12-7(10)5-13-8/h8H,2-5H2,1H3
InChIKeyUHTGOHGMLQZWAT-UHFFFAOYSA-N
XLogP0.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate?
The IUPAC name of (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate (CID 11206498) is (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate.
What is the SMILES notation for (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate?
The canonical SMILES for (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate is CCCC(=O)OCC1OC(=O)CS1.
What is the InChIKey of (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate?
The InChIKey is UHTGOHGMLQZWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-2-3-6(9)11-4-8-12-7(10)5-13-8/h8H,2-5H2,1H3.
What are the key properties of (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate?
(5-oxo-1,3-oxathiolan-2-yl)methyl butanoate has a molecular weight of 204.25 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1,3-oxathiolan-2-yl)methyl butanoate is sourced from PubChem (CID 11206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).