dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate

C8H10O6S — CID 10857364

IUPACdimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)S(=O)CCO1
InChIInChI=1S/C8H10O6S/c1-12-7(9)5-6(8(10)13-2)15(11)4-3-14-5/h3-4H2,1-2H3
InChIKeyFJBIDOXSYJVEKW-UHFFFAOYSA-N
MW234.23 g/mol
LogP-0.68
Rot. Bonds2

About dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate

dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate (PubChem CID 10857364) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate
PubChem CID10857364
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Namedimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)S(=O)CCO1
InChIInChI=1S/C8H10O6S/c1-12-7(9)5-6(8(10)13-2)15(11)4-3-14-5/h3-4H2,1-2H3
InChIKeyFJBIDOXSYJVEKW-UHFFFAOYSA-N
XLogP-0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate (CID 10857364) is dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)S(=O)CCO1.
What is the InChIKey of dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate?
The InChIKey is FJBIDOXSYJVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S/c1-12-7(9)5-6(8(10)13-2)15(11)4-3-14-5/h3-4H2,1-2H3.
What are the key properties of dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate?
dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate has a molecular weight of 234.23 g/mol, XLogP of -0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-2,3-dihydro-1,4-oxathiine-5,6-dicarboxylate is sourced from PubChem (CID 10857364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).