bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate

C16H28O9S — CID 142638372

IUPACbis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate
SMILESCOCCOCCOC(=O)C1CCSOC1C(=O)OCCOCCOC
InChIInChI=1S/C16H28O9S/c1-19-4-6-21-8-10-23-15(17)13-3-12-26-25-14(13)16(18)24-11-9-22-7-5-20-2/h13-14H,3-12H2,1-2H3
InChIKeySGJPNCZTOBCKGM-UHFFFAOYSA-N
MW396.46 g/mol
LogP0.45
Rot. Bonds14

About bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate

bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate (PubChem CID 142638372) has the molecular formula C16H28O9S and a molecular weight of 396.46 g/mol. Its IUPAC name is bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate
PubChem CID142638372
Molecular FormulaC16H28O9S
Molecular Weight396.46 g/mol
Exact Mass396.15
IUPAC Namebis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate
SMILESCOCCOCCOC(=O)C1CCSOC1C(=O)OCCOCCOC
InChIInChI=1S/C16H28O9S/c1-19-4-6-21-8-10-23-15(17)13-3-12-26-25-14(13)16(18)24-11-9-22-7-5-20-2/h13-14H,3-12H2,1-2H3
InChIKeySGJPNCZTOBCKGM-UHFFFAOYSA-N
XLogP0.45
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate?
The IUPAC name of bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate (CID 142638372) is bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate.
What is the SMILES notation for bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate?
The canonical SMILES for bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate is COCCOCCOC(=O)C1CCSOC1C(=O)OCCOCCOC.
What is the InChIKey of bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate?
The InChIKey is SGJPNCZTOBCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O9S/c1-19-4-6-21-8-10-23-15(17)13-3-12-26-25-14(13)16(18)24-11-9-22-7-5-20-2/h13-14H,3-12H2,1-2H3.
What are the key properties of bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate?
bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate has a molecular weight of 396.46 g/mol, XLogP of 0.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methoxyethoxy)ethyl] oxathiane-5,6-dicarboxylate is sourced from PubChem (CID 142638372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).