dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate

C9H14O10S2 — CID 134599892

IUPACdimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate
SMILESCOC(=O)C1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1C(=O)OC
InChIInChI=1S/C9H14O10S2/c1-9(2)20(12,13)18-5(7(10)16-3)6(8(11)17-4)19-21(9,14)15/h5-6H,1-4H3
InChIKeyAKZIQJDXMQCFSD-UHFFFAOYSA-N
MW346.34 g/mol
LogP-1.49
Rot. Bonds2

About dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate

dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate (PubChem CID 134599892) has the molecular formula C9H14O10S2 and a molecular weight of 346.34 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate
PubChem CID134599892
Molecular FormulaC9H14O10S2
Molecular Weight346.34 g/mol
Exact Mass346.00
IUPAC Namedimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate
SMILESCOC(=O)C1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1C(=O)OC
InChIInChI=1S/C9H14O10S2/c1-9(2)20(12,13)18-5(7(10)16-3)6(8(11)17-4)19-21(9,14)15/h5-6H,1-4H3
InChIKeyAKZIQJDXMQCFSD-UHFFFAOYSA-N
XLogP-1.49
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate (CID 134599892) is dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate is COC(=O)C1OS(=O)(=O)C(C)(C)S(=O)(=O)OC1C(=O)OC.
What is the InChIKey of dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate?
The InChIKey is AKZIQJDXMQCFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O10S2/c1-9(2)20(12,13)18-5(7(10)16-3)6(8(11)17-4)19-21(9,14)15/h5-6H,1-4H3.
What are the key properties of dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate?
dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate has a molecular weight of 346.34 g/mol, XLogP of -1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-6,7-dicarboxylate is sourced from PubChem (CID 134599892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).