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

C8H12O4S — CID 18002496

IUPAC(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate
SMILESCCCC(=O)OC1(C)OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-3-4-6(9)11-8(2)12-7(10)5-13-8/h3-5H2,1-2H3
InChIKeyDMFSCQWECFWPET-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.29
Rot. Bonds3

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

(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate (PubChem CID 18002496) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate.

Molecular Properties

Compound Name(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate
PubChem CID18002496
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate
SMILESCCCC(=O)OC1(C)OC(=O)CS1
InChIInChI=1S/C8H12O4S/c1-3-4-6(9)11-8(2)12-7(10)5-13-8/h3-5H2,1-2H3
InChIKeyDMFSCQWECFWPET-UHFFFAOYSA-N
XLogP1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dibutanoyl butanedioate
CID 88643975
sodium;butanoyl butanoate;hydride
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CID 173079195
CID 173079195
(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl) butanoate
CID 170114357
[2-(iodooxymethyl)-5-oxooxolan-2-yl]methyl butanoate
CID 155395409
[(2R)-4-oxooxetan-2-yl]methyl butanoate
CID 131862213
3-aminopropanoyl butanoate
CID 175598137
butanoyl butanoate;1-chloropentane
CID 174886671
[(E)-2-(butanoyloxycarbonylamino)ethenyl]carbamoyl butanoate
CID 6081699
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
CID 59863867
(2-amino-1,3-dihydroinden-2-yl) butanoate
CID 174556111
(4-hydroxypiperidin-4-yl) butanoate
CID 174641441

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate?
The IUPAC name of (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate (CID 18002496) is (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate.
What is the SMILES notation for (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate?
The canonical SMILES for (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate is CCCC(=O)OC1(C)OC(=O)CS1.
What is the InChIKey of (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate?
The InChIKey is DMFSCQWECFWPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-4-6(9)11-8(2)12-7(10)5-13-8/h3-5H2,1-2H3.
What are the key properties of (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate?
(2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate has a molecular weight of 204.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxo-1,3-oxathiolan-2-yl) butanoate is sourced from PubChem (CID 18002496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).