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

C11H20O3S — CID 91516482

IUPAC(5-propyl-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OC(CCC)CS1
InChIInChI=1S/C11H20O3S/c1-3-5-9-8-15-11(14-9)7-13-10(12)6-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYFRJBWHLLNZKAU-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.59
Rot. Bonds6

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

(5-propyl-1,3-oxathiolan-2-yl)methyl butanoate (PubChem CID 91516482) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate.

Molecular Properties

Compound Name(5-propyl-1,3-oxathiolan-2-yl)methyl butanoate
PubChem CID91516482
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name(5-propyl-1,3-oxathiolan-2-yl)methyl butanoate
SMILESCCCC(=O)OCC1OC(CCC)CS1
InChIInChI=1S/C11H20O3S/c1-3-5-9-8-15-11(14-9)7-13-10(12)6-4-2/h9,11H,3-8H2,1-2H3
InChIKeyYFRJBWHLLNZKAU-UHFFFAOYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate?
The IUPAC name of (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate (CID 91516482) is (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate.
What is the SMILES notation for (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate?
The canonical SMILES for (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate is CCCC(=O)OCC1OC(CCC)CS1.
What is the InChIKey of (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate?
The InChIKey is YFRJBWHLLNZKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-3-5-9-8-15-11(14-9)7-13-10(12)6-4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate?
(5-propyl-1,3-oxathiolan-2-yl)methyl butanoate has a molecular weight of 232.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propyl-1,3-oxathiolan-2-yl)methyl butanoate is sourced from PubChem (CID 91516482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).