4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid

C14H19NO5S2 — CID 171429232

IUPAC4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid
SMILESCSSC(C)(C)CCCOc1cc(C(=O)O)nc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S2/c1-14(2,22-21-3)5-4-6-20-9-7-10(12(16)17)15-11(8-9)13(18)19/h7-8H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKJCHVTUDPORVDI-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.43
Rot. Bonds9

About 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid

4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid (PubChem CID 171429232) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid
PubChem CID171429232
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid
SMILESCSSC(C)(C)CCCOc1cc(C(=O)O)nc(C(=O)O)c1
InChIInChI=1S/C14H19NO5S2/c1-14(2,22-21-3)5-4-6-20-9-7-10(12(16)17)15-11(8-9)13(18)19/h7-8H,4-6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyKJCHVTUDPORVDI-UHFFFAOYSA-N
XLogP3.43
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
CID 86671278
N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 163747525
4-(3,3-dimethylbutoxy)pyridine-2-carboxylic acid
CID 66234944
4-ethoxy-6-methoxycarbonylpyridine-2-carboxylic acid
CID 23292064
CID 67900504
CID 67900504
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
2-[2-methyl-5-(4-methylphenoxy)pentan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 94760820
1-[6-acetyl-4-(2-aminoethoxy)-2-pyridinyl]ethanone
CID 101024383
4-decoxypyridine-2-carboxylic acid
CID 152529644
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
4-[2-[2-[2-[2-[(2,6-dicarboxylato-4-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylate
CID 132601045
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid (CID 171429232) is 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid is CSSC(C)(C)CCCOc1cc(C(=O)O)nc(C(=O)O)c1.
What is the InChIKey of 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid?
The InChIKey is KJCHVTUDPORVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-14(2,22-21-3)5-4-6-20-9-7-10(12(16)17)15-11(8-9)13(18)19/h7-8H,4-6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid?
4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid has a molecular weight of 345.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 171429232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).