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

C12H18O10S2 — CID 155383773

IUPACbis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1(C)COS(=O)(=O)C1)C(=O)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C12H18O10S2/c1-8(9(13)21-11(2)4-19-23(15,16)6-11)10(14)22-12(3)5-20-24(17,18)7-12/h8H,4-7H2,1-3H3
InChIKeyXGBRDMAARUMEFT-UHFFFAOYSA-N
MW386.40 g/mol
LogP-1.05
Rot. Bonds4

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

bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (PubChem CID 155383773) has the molecular formula C12H18O10S2 and a molecular weight of 386.40 g/mol. Its IUPAC name is bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.

Molecular Properties

Compound Namebis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
PubChem CID155383773
Molecular FormulaC12H18O10S2
Molecular Weight386.40 g/mol
Exact Mass386.03
IUPAC Namebis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
SMILESCC(C(=O)OC1(C)COS(=O)(=O)C1)C(=O)OC1(C)COS(=O)(=O)C1
InChIInChI=1S/C12H18O10S2/c1-8(9(13)21-11(2)4-19-23(15,16)6-11)10(14)22-12(3)5-20-24(17,18)7-12/h8H,4-7H2,1-3H3
InChIKeyXGBRDMAARUMEFT-UHFFFAOYSA-N
XLogP-1.05
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-1.05
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(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The IUPAC name of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate (CID 155383773) is bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate.
What is the SMILES notation for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The canonical SMILES for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate is CC(C(=O)OC1(C)COS(=O)(=O)C1)C(=O)OC1(C)COS(=O)(=O)C1.
What is the InChIKey of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
The InChIKey is XGBRDMAARUMEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O10S2/c1-8(9(13)21-11(2)4-19-23(15,16)6-11)10(14)22-12(3)5-20-24(17,18)7-12/h8H,4-7H2,1-3H3.
What are the key properties of bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate?
bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate has a molecular weight of 386.40 g/mol, XLogP of -1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate is sourced from PubChem (CID 155383773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).