diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate

C18H27NO5S2 — CID 86671278

IUPACdiethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(OCCCC(C)(C)SSC)cc(C(=O)OCC)n1
InChIInChI=1S/C18H27NO5S2/c1-6-22-16(20)14-11-13(12-15(19-14)17(21)23-7-2)24-10-8-9-18(3,4)26-25-5/h11-12H,6-10H2,1-5H3
InChIKeyONPPJAGHQNRSJS-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.38
Rot. Bonds11

About diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate

diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate (PubChem CID 86671278) has the molecular formula C18H27NO5S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
PubChem CID86671278
Molecular FormulaC18H27NO5S2
Molecular Weight401.55 g/mol
Exact Mass401.13
IUPAC Namediethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
SMILESCCOC(=O)c1cc(OCCCC(C)(C)SSC)cc(C(=O)OCC)n1
InChIInChI=1S/C18H27NO5S2/c1-6-22-16(20)14-11-13(12-15(19-14)17(21)23-7-2)24-10-8-9-18(3,4)26-25-5/h11-12H,6-10H2,1-5H3
InChIKeyONPPJAGHQNRSJS-UHFFFAOYSA-N
XLogP4.38
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate?
The IUPAC name of diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate (CID 86671278) is diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate?
The canonical SMILES for diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate is CCOC(=O)c1cc(OCCCC(C)(C)SSC)cc(C(=O)OCC)n1.
What is the InChIKey of diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate?
The InChIKey is ONPPJAGHQNRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S2/c1-6-22-16(20)14-11-13(12-15(19-14)17(21)23-7-2)24-10-8-9-18(3,4)26-25-5/h11-12H,6-10H2,1-5H3.
What are the key properties of diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate?
diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate has a molecular weight of 401.55 g/mol, XLogP of 4.38, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate is sourced from PubChem (CID 86671278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).