bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate

C11H16O10S2 — CID 139555930

IUPACbis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
SMILESCC1C(OC(=O)CC(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C11H16O10S2/c1-6-8(4-18-22(6,14)15)20-10(12)3-11(13)21-9-5-19-23(16,17)7(9)2/h6-9H,3-5H2,1-2H3
InChIKeyCCSYWLBXYMHHEZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP-1.30
Rot. Bonds4

About bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate

bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate (PubChem CID 139555930) has the molecular formula C11H16O10S2 and a molecular weight of 372.37 g/mol. Its IUPAC name is bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate.

Molecular Properties

Compound Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
PubChem CID139555930
Molecular FormulaC11H16O10S2
Molecular Weight372.37 g/mol
Exact Mass372.02
IUPAC Namebis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate
SMILESCC1C(OC(=O)CC(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O
InChIInChI=1S/C11H16O10S2/c1-6-8(4-18-22(6,14)15)20-10(12)3-11(13)21-9-5-19-23(16,17)7(9)2/h6-9H,3-5H2,1-2H3
InChIKeyCCSYWLBXYMHHEZ-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'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The IUPAC name of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate (CID 139555930) is bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate.
What is the SMILES notation for bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The canonical SMILES for bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate is CC1C(OC(=O)CC(=O)OC2COS(=O)(=O)C2C)COS1(=O)=O.
What is the InChIKey of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
The InChIKey is CCSYWLBXYMHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O10S2/c1-6-8(4-18-22(6,14)15)20-10(12)3-11(13)21-9-5-19-23(16,17)7(9)2/h6-9H,3-5H2,1-2H3.
What are the key properties of bis(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate?
bis(3-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(3-methyl-2,2-dioxooxathiolan-4-yl) propanedioate is sourced from PubChem (CID 139555930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).