dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate

C9H12O5S — CID 68994755

IUPACdimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)C1SC(C)C(=O)C1C(=O)OC
InChIInChI=1S/C9H12O5S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h4-5,7H,1-3H3
InChIKeyOBMDRGNHHCFZSJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.02
Rot. Bonds2

About dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate

dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate (PubChem CID 68994755) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate
PubChem CID68994755
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Namedimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)C1SC(C)C(=O)C1C(=O)OC
InChIInChI=1S/C9H12O5S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h4-5,7H,1-3H3
InChIKeyOBMDRGNHHCFZSJ-UHFFFAOYSA-N
XLogP0.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.02
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 5-methyl-4-oxothiolane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate (CID 68994755) is dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate is COC(=O)C1SC(C)C(=O)C1C(=O)OC.
What is the InChIKey of dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate?
The InChIKey is OBMDRGNHHCFZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c1-4-6(10)5(8(11)13-2)7(15-4)9(12)14-3/h4-5,7H,1-3H3.
What are the key properties of dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate?
dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-4-oxothiolane-2,3-dicarboxylate is sourced from PubChem (CID 68994755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).