dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate

C11H14O7S — CID 4062076

IUPACdimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)CC1SC(C(=O)OC)C(C(=O)OC)C1=O
InChIInChI=1S/C11H14O7S/c1-16-6(12)4-5-8(13)7(10(14)17-2)9(19-5)11(15)18-3/h5,7,9H,4H2,1-3H3
InChIKeyUZUFMTNFEXJYJM-UHFFFAOYSA-N
MW290.29 g/mol
LogP-0.44
Rot. Bonds4

About dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate

dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate (PubChem CID 4062076) has the molecular formula C11H14O7S and a molecular weight of 290.29 g/mol. Its IUPAC name is dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate
PubChem CID4062076
Molecular FormulaC11H14O7S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC Namedimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate
SMILESCOC(=O)CC1SC(C(=O)OC)C(C(=O)OC)C1=O
InChIInChI=1S/C11H14O7S/c1-16-6(12)4-5-8(13)7(10(14)17-2)9(19-5)11(15)18-3/h5,7,9H,4H2,1-3H3
InChIKeyUZUFMTNFEXJYJM-UHFFFAOYSA-N
XLogP-0.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate (CID 4062076) is dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate is COC(=O)CC1SC(C(=O)OC)C(C(=O)OC)C1=O.
What is the InChIKey of dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate?
The InChIKey is UZUFMTNFEXJYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O7S/c1-16-6(12)4-5-8(13)7(10(14)17-2)9(19-5)11(15)18-3/h5,7,9H,4H2,1-3H3.
What are the key properties of dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate?
dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate has a molecular weight of 290.29 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-methoxy-2-oxoethyl)-4-oxothiolane-2,3-dicarboxylate is sourced from PubChem (CID 4062076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).