bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate

C11H16O10S2 — CID 155384274

IUPACbis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
SMILESCC1OS(=O)(=O)CC1OC(=O)CC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C11H16O10S2/c1-6-8(4-22(14,15)20-6)18-10(12)3-11(13)19-9-5-23(16,17)21-7(9)2/h6-9H,3-5H2,1-2H3
InChIKeyAJDGXGNLVBTBTN-UHFFFAOYSA-N
MW372.37 g/mol
LogP-1.30
Rot. Bonds4

About bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate

bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate (PubChem CID 155384274) has the molecular formula C11H16O10S2 and a molecular weight of 372.37 g/mol. Its IUPAC name is bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
PubChem CID155384274
Molecular FormulaC11H16O10S2
Molecular Weight372.37 g/mol
Exact Mass372.02
IUPAC Namebis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
SMILESCC1OS(=O)(=O)CC1OC(=O)CC(=O)OC1CS(=O)(=O)OC1C
InChIInChI=1S/C11H16O10S2/c1-6-8(4-22(14,15)20-6)18-10(12)3-11(13)19-9-5-23(16,17)21-7(9)2/h6-9H,3-5H2,1-2H3
InChIKeyAJDGXGNLVBTBTN-UHFFFAOYSA-N
XLogP-1.30
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate 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 bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The IUPAC name of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate (CID 155384274) is bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate.
What is the SMILES notation for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The canonical SMILES for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate is CC1OS(=O)(=O)CC1OC(=O)CC(=O)OC1CS(=O)(=O)OC1C.
What is the InChIKey of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The InChIKey is AJDGXGNLVBTBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O10S2/c1-6-8(4-22(14,15)20-6)18-10(12)3-11(13)19-9-5-23(16,17)21-7(9)2/h6-9H,3-5H2,1-2H3.
What are the key properties of bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate has a molecular weight of 372.37 g/mol, XLogP of -1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2,2-dioxooxathiolan-4-yl) propanedioate is sourced from PubChem (CID 155384274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).