dimethyl 4-oxothiolane-2,3-dicarboxylate

C8H10O5S — CID 2777656

IUPACdimethyl 4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)C1SCC(=O)C1C(=O)OC
InChIInChI=1S/C8H10O5S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h5-6H,3H2,1-2H3
InChIKeyBMEYAMNXPSFVFQ-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.37
Rot. Bonds2

About dimethyl 4-oxothiolane-2,3-dicarboxylate

dimethyl 4-oxothiolane-2,3-dicarboxylate (PubChem CID 2777656) has the molecular formula C8H10O5S and a molecular weight of 218.23 g/mol. Its IUPAC name is dimethyl 4-oxothiolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxothiolane-2,3-dicarboxylate
PubChem CID2777656
Molecular FormulaC8H10O5S
Molecular Weight218.23 g/mol
Exact Mass218.02
IUPAC Namedimethyl 4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)C1SCC(=O)C1C(=O)OC
InChIInChI=1S/C8H10O5S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h5-6H,3H2,1-2H3
InChIKeyBMEYAMNXPSFVFQ-UHFFFAOYSA-N
XLogP-0.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxothiolane-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-oxothiolane-2,3-dicarboxylate (CID 2777656) is dimethyl 4-oxothiolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxothiolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-oxothiolane-2,3-dicarboxylate is COC(=O)C1SCC(=O)C1C(=O)OC.
What is the InChIKey of dimethyl 4-oxothiolane-2,3-dicarboxylate?
The InChIKey is BMEYAMNXPSFVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S/c1-12-7(10)5-4(9)3-14-6(5)8(11)13-2/h5-6H,3H2,1-2H3.
What are the key properties of dimethyl 4-oxothiolane-2,3-dicarboxylate?
dimethyl 4-oxothiolane-2,3-dicarboxylate has a molecular weight of 218.23 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxothiolane-2,3-dicarboxylate is sourced from PubChem (CID 2777656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).