diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate

C17H32O5S — CID 23372470

IUPACdiethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate
SMILESCCOC(=O)C(CCCCCCOCCSCC)C(=O)OCC
InChIInChI=1S/C17H32O5S/c1-4-21-16(18)15(17(19)22-5-2)11-9-7-8-10-12-20-13-14-23-6-3/h15H,4-14H2,1-3H3
InChIKeyNRYQJBAHIVSNOY-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.45
Rot. Bonds15

About diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate

diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate (PubChem CID 23372470) has the molecular formula C17H32O5S and a molecular weight of 348.51 g/mol. Its IUPAC name is diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate
PubChem CID23372470
Molecular FormulaC17H32O5S
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Namediethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate
SMILESCCOC(=O)C(CCCCCCOCCSCC)C(=O)OCC
InChIInChI=1S/C17H32O5S/c1-4-21-16(18)15(17(19)22-5-2)11-9-7-8-10-12-20-13-14-23-6-3/h15H,4-14H2,1-3H3
InChIKeyNRYQJBAHIVSNOY-UHFFFAOYSA-N
XLogP3.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate?
The IUPAC name of diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate (CID 23372470) is diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate.
What is the SMILES notation for diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate?
The canonical SMILES for diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate is CCOC(=O)C(CCCCCCOCCSCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate?
The InChIKey is NRYQJBAHIVSNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5S/c1-4-21-16(18)15(17(19)22-5-2)11-9-7-8-10-12-20-13-14-23-6-3/h15H,4-14H2,1-3H3.
What are the key properties of diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate?
diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate has a molecular weight of 348.51 g/mol, XLogP of 3.45, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[6-(2-ethylsulfanylethoxy)hexyl]propanedioate is sourced from PubChem (CID 23372470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).