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

C8H12O4S — CID 11217955

IUPAC[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-2-3-6(9)11-4-8-12-7(10)5-13-8/h8H,2-5H2,1H3/t8-/m1/s1
InChIKeyUHTGOHGMLQZWAT-MRVPVSSYSA-N
MW204.25 g/mol
LogP0.95
Rot. Bonds4

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

[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate (PubChem CID 11217955) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate
PubChem CID11217955
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name[(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@@H]1OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-2-3-6(9)11-4-8-12-7(10)5-13-8/h8H,2-5H2,1H3/t8-/m1/s1
InChIKeyUHTGOHGMLQZWAT-MRVPVSSYSA-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 [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate?
The IUPAC name of [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate (CID 11217955) is [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate?
The canonical SMILES for [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate is CCCC(=O)OC[C@@H]1OC(=O)CS1.
What is the InChIKey of [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate?
The InChIKey is UHTGOHGMLQZWAT-MRVPVSSYSA-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/t8-/m1/s1.
What are the key properties of [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate?
[(2R)-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 [(2R)-5-oxo-1,3-oxathiolan-2-yl]methyl butanoate is sourced from PubChem (CID 11217955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).