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

C8H12O3S — CID 15526293

IUPACmethyl 2,5-dimethyl-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1C(=O)C(C)SC1C
InChIInChI=1S/C8H12O3S/c1-4-6(8(10)11-3)7(9)5(2)12-4/h4-6H,1-3H3
InChIKeyXEZQSVJQOFUSGG-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.87
Rot. Bonds1

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

methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate (PubChem CID 15526293) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-oxothiolane-3-carboxylate
PubChem CID15526293
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl 2,5-dimethyl-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1C(=O)C(C)SC1C
InChIInChI=1S/C8H12O3S/c1-4-6(8(10)11-3)7(9)5(2)12-4/h4-6H,1-3H3
InChIKeyXEZQSVJQOFUSGG-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate (CID 15526293) is methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate is COC(=O)C1C(=O)C(C)SC1C.
What is the InChIKey of methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate?
The InChIKey is XEZQSVJQOFUSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-4-6(8(10)11-3)7(9)5(2)12-4/h4-6H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate?
methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 15526293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).