butyl 4-(pyridin-2-yldisulfanyl)butanoate

C13H19NO2S2 — CID 90322335

IUPACbutyl 4-(pyridin-2-yldisulfanyl)butanoate
SMILESCCCCOC(=O)CCCSSc1ccccn1
InChIInChI=1S/C13H19NO2S2/c1-2-3-10-16-13(15)8-6-11-17-18-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10-11H2,1H3
InChIKeyTVAYWKHODVXCNP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.95
Rot. Bonds9

About butyl 4-(pyridin-2-yldisulfanyl)butanoate

butyl 4-(pyridin-2-yldisulfanyl)butanoate (PubChem CID 90322335) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is butyl 4-(pyridin-2-yldisulfanyl)butanoate.

Molecular Properties

Compound Namebutyl 4-(pyridin-2-yldisulfanyl)butanoate
PubChem CID90322335
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Namebutyl 4-(pyridin-2-yldisulfanyl)butanoate
SMILESCCCCOC(=O)CCCSSc1ccccn1
InChIInChI=1S/C13H19NO2S2/c1-2-3-10-16-13(15)8-6-11-17-18-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10-11H2,1H3
InChIKeyTVAYWKHODVXCNP-UHFFFAOYSA-N
XLogP3.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684
methyl 4-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanoate
CID 129092686
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
CID 161313106
4-(pyridin-2-yltrisulfanyl)butanoic acid
CID 164606651
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium
CID 122403389
N-(4-amino-4-methyl-3-oxohexan-2-yl)-4-(pyridin-2-yldisulfanyl)butanamide
CID 166770333
4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
CID 88671235
4-oxo-6-(pyridin-2-yldisulfanyl)hexanehydrazide
CID 158671854
N-(ethoxymethyl)-3-(pyridin-2-yldisulfanyl)propanamide
CID 59937202
[formyl(methyl)amino] 3-(pyridin-2-yldisulfanyl)propanoate
CID 143394194
dichloromethane;2-methoxyethyl 3-[(3-oxo-6-triethoxysilylhexyl)-[2-(pyridin-2-yldisulfanyl)ethyl]amino]propanoate
CID 158273093

Frequently Asked Questions

What is the IUPAC name of butyl 4-(pyridin-2-yldisulfanyl)butanoate?
The IUPAC name of butyl 4-(pyridin-2-yldisulfanyl)butanoate (CID 90322335) is butyl 4-(pyridin-2-yldisulfanyl)butanoate.
What is the SMILES notation for butyl 4-(pyridin-2-yldisulfanyl)butanoate?
The canonical SMILES for butyl 4-(pyridin-2-yldisulfanyl)butanoate is CCCCOC(=O)CCCSSc1ccccn1.
What is the InChIKey of butyl 4-(pyridin-2-yldisulfanyl)butanoate?
The InChIKey is TVAYWKHODVXCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-2-3-10-16-13(15)8-6-11-17-18-12-7-4-5-9-14-12/h4-5,7,9H,2-3,6,8,10-11H2,1H3.
What are the key properties of butyl 4-(pyridin-2-yldisulfanyl)butanoate?
butyl 4-(pyridin-2-yldisulfanyl)butanoate has a molecular weight of 285.43 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(pyridin-2-yldisulfanyl)butanoate is sourced from PubChem (CID 90322335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).