diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate

C13H20O5S — CID 134924475

IUPACdiethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C13H20O5S/c1-5-17-11(14)13(12(15)18-6-2)7-9(3)10(4)8-19(13)16/h5-8H2,1-4H3/t19-/m0/s1
InChIKeyUGBBDUDMSMUMCW-IBGZPJMESA-N
MW288.37 g/mol
LogP1.34
Rot. Bonds4

About diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate

diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 134924475) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID134924475
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namediethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[S@@]1=O
InChIInChI=1S/C13H20O5S/c1-5-17-11(14)13(12(15)18-6-2)7-9(3)10(4)8-19(13)16/h5-8H2,1-4H3/t19-/m0/s1
InChIKeyUGBBDUDMSMUMCW-IBGZPJMESA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate (CID 134924475) is diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[S@@]1=O.
What is the InChIKey of diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is UGBBDUDMSMUMCW-IBGZPJMESA-N. The full InChI is InChI=1S/C13H20O5S/c1-5-17-11(14)13(12(15)18-6-2)7-9(3)10(4)8-19(13)16/h5-8H2,1-4H3/t19-/m0/s1.
What are the key properties of diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate?
diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S)-3,4-dimethyl-1-oxo-2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 134924475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).