bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate

C10H14O10S2 — CID 155383770

IUPACbis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C10H14O10S2/c1-6(9(11)19-7-2-17-21(13,14)4-7)10(12)20-8-3-18-22(15,16)5-8/h6-8H,2-5H2,1H3
InChIKeyHKWWYTSVDFCOTG-UHFFFAOYSA-N
MW358.35 g/mol
LogP-1.83
Rot. Bonds4

About bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate

bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (PubChem CID 155383770) has the molecular formula C10H14O10S2 and a molecular weight of 358.35 g/mol. Its IUPAC name is bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
PubChem CID155383770
Molecular FormulaC10H14O10S2
Molecular Weight358.35 g/mol
Exact Mass358.00
IUPAC Namebis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C10H14O10S2/c1-6(9(11)19-7-2-17-21(13,14)4-7)10(12)20-8-3-18-22(15,16)5-8/h6-8H,2-5H2,1H3
InChIKeyHKWWYTSVDFCOTG-UHFFFAOYSA-N
XLogP-1.83
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-1.83
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(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate 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(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The IUPAC name of bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (CID 155383770) is bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.
What is the SMILES notation for bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The canonical SMILES for bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate is CC(C(=O)OC1COS(=O)(=O)C1)C(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The InChIKey is HKWWYTSVDFCOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O10S2/c1-6(9(11)19-7-2-17-21(13,14)4-7)10(12)20-8-3-18-22(15,16)5-8/h6-8H,2-5H2,1H3.
What are the key properties of bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate has a molecular weight of 358.35 g/mol, XLogP of -1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate is sourced from PubChem (CID 155383770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).