ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate

C7H12O6S — CID 90002670

IUPACethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate
SMILESCCOC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C7H12O6S/c1-3-11-7(8)12-6-4-14(9,10)13-5(6)2/h5-6H,3-4H2,1-2H3
InChIKeyRHYRKRDWEXHVQQ-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.28
Rot. Bonds2

About ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate

ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate (PubChem CID 90002670) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate
PubChem CID90002670
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Nameethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate
SMILESCCOC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C7H12O6S/c1-3-11-7(8)12-6-4-14(9,10)13-5(6)2/h5-6H,3-4H2,1-2H3
InChIKeyRHYRKRDWEXHVQQ-UHFFFAOYSA-N
XLogP0.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate?
The IUPAC name of ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate (CID 90002670) is ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate.
What is the SMILES notation for ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate?
The canonical SMILES for ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate is CCOC(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate?
The InChIKey is RHYRKRDWEXHVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-3-11-7(8)12-6-4-14(9,10)13-5(6)2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate?
ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate has a molecular weight of 224.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-methyl-2,2-dioxooxathiolan-4-yl) carbonate is sourced from PubChem (CID 90002670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).