ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate

C8H12O5S — CID 134937672

IUPACethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@]1(C)OCCS1=O
InChIInChI=1S/C8H12O5S/c1-3-12-7(10)6(9)8(2)13-4-5-14(8)11/h3-5H2,1-2H3/t8-,14?/m0/s1
InChIKeyXFDOJGUSNHQNMM-BVVIDWAXSA-N
MW220.25 g/mol
LogP-0.39
Rot. Bonds3

About ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate

ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate (PubChem CID 134937672) has the molecular formula C8H12O5S and a molecular weight of 220.25 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate
PubChem CID134937672
Molecular FormulaC8H12O5S
Molecular Weight220.25 g/mol
Exact Mass220.04
IUPAC Nameethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@@]1(C)OCCS1=O
InChIInChI=1S/C8H12O5S/c1-3-12-7(10)6(9)8(2)13-4-5-14(8)11/h3-5H2,1-2H3/t8-,14?/m0/s1
InChIKeyXFDOJGUSNHQNMM-BVVIDWAXSA-N
XLogP-0.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate (CID 134937672) is ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@@]1(C)OCCS1=O.
What is the InChIKey of ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate?
The InChIKey is XFDOJGUSNHQNMM-BVVIDWAXSA-N. The full InChI is InChI=1S/C8H12O5S/c1-3-12-7(10)6(9)8(2)13-4-5-14(8)11/h3-5H2,1-2H3/t8-,14?/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate?
ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate has a molecular weight of 220.25 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-methyl-3-oxo-1,3-oxathiolan-2-yl]-2-oxoacetate is sourced from PubChem (CID 134937672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).