ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate

C8H14O4S — CID 21321166

IUPACethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)OCCS1=O
InChIInChI=1S/C8H14O4S/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3
InChIKeyXETNDXJRODUNHT-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.43
Rot. Bonds3

About ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate

ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate (PubChem CID 21321166) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate
PubChem CID21321166
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Nameethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate
SMILESCCOC(=O)CC1(C)OCCS1=O
InChIInChI=1S/C8H14O4S/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3
InChIKeyXETNDXJRODUNHT-UHFFFAOYSA-N
XLogP0.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate (CID 21321166) is ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate is CCOC(=O)CC1(C)OCCS1=O.
What is the InChIKey of ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate?
The InChIKey is XETNDXJRODUNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-3-11-7(9)6-8(2)12-4-5-13(8)10/h3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate?
ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate has a molecular weight of 206.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-oxo-1,3-oxathiolan-2-yl)acetate is sourced from PubChem (CID 21321166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).