diethyl 4,5-diheptylthiolane-2,2-dicarboxylate

C24H44O4S — CID 18988212

IUPACdiethyl 4,5-diheptylthiolane-2,2-dicarboxylate
SMILESCCCCCCCC1CC(C(=O)OCC)(C(=O)OCC)SC1CCCCCCC
InChIInChI=1S/C24H44O4S/c1-5-9-11-13-15-17-20-19-24(22(25)27-7-3,23(26)28-8-4)29-21(20)18-16-14-12-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyVGIFNSDZJGPDJS-UHFFFAOYSA-N
MW428.68 g/mol
LogP6.69
Rot. Bonds16

About diethyl 4,5-diheptylthiolane-2,2-dicarboxylate

diethyl 4,5-diheptylthiolane-2,2-dicarboxylate (PubChem CID 18988212) has the molecular formula C24H44O4S and a molecular weight of 428.68 g/mol. Its IUPAC name is diethyl 4,5-diheptylthiolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-diheptylthiolane-2,2-dicarboxylate
PubChem CID18988212
Molecular FormulaC24H44O4S
Molecular Weight428.68 g/mol
Exact Mass428.30
IUPAC Namediethyl 4,5-diheptylthiolane-2,2-dicarboxylate
SMILESCCCCCCCC1CC(C(=O)OCC)(C(=O)OCC)SC1CCCCCCC
InChIInChI=1S/C24H44O4S/c1-5-9-11-13-15-17-20-19-24(22(25)27-7-3,23(26)28-8-4)29-21(20)18-16-14-12-10-6-2/h20-21H,5-19H2,1-4H3
InChIKeyVGIFNSDZJGPDJS-UHFFFAOYSA-N
XLogP6.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,5-diheptylthiolane-2,2-dicarboxylate?
The IUPAC name of diethyl 4,5-diheptylthiolane-2,2-dicarboxylate (CID 18988212) is diethyl 4,5-diheptylthiolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4,5-diheptylthiolane-2,2-dicarboxylate?
The canonical SMILES for diethyl 4,5-diheptylthiolane-2,2-dicarboxylate is CCCCCCCC1CC(C(=O)OCC)(C(=O)OCC)SC1CCCCCCC.
What is the InChIKey of diethyl 4,5-diheptylthiolane-2,2-dicarboxylate?
The InChIKey is VGIFNSDZJGPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4S/c1-5-9-11-13-15-17-20-19-24(22(25)27-7-3,23(26)28-8-4)29-21(20)18-16-14-12-10-6-2/h20-21H,5-19H2,1-4H3.
What are the key properties of diethyl 4,5-diheptylthiolane-2,2-dicarboxylate?
diethyl 4,5-diheptylthiolane-2,2-dicarboxylate has a molecular weight of 428.68 g/mol, XLogP of 6.69, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-diheptylthiolane-2,2-dicarboxylate is sourced from PubChem (CID 18988212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).