heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine

C27H39N3S5 — CID 161313106

IUPACheptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
SMILESCCCCCCCS.CCCCCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C10H15NS2.C7H16S/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-3-6-9-12-13-10-7-4-5-8-11-10;1-2-3-4-5-6-7-8/h1-8H;4-5,7-8H,2-3,6,9H2,1H3;8H,2-7H2,1H3
InChIKeyVJDNNIKNCXOZJC-UHFFFAOYSA-N
MW565.97 g/mol
LogP10.17
Rot. Bonds14

About heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine

heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine (PubChem CID 161313106) has the molecular formula C27H39N3S5 and a molecular weight of 565.97 g/mol. Its IUPAC name is heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine.

Molecular Properties

Compound Nameheptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
PubChem CID161313106
Molecular FormulaC27H39N3S5
Molecular Weight565.97 g/mol
Exact Mass565.17
IUPAC Nameheptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine
SMILESCCCCCCCS.CCCCCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1
InChIInChI=1S/C10H8N2S2.C10H15NS2.C7H16S/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-3-6-9-12-13-10-7-4-5-8-11-10;1-2-3-4-5-6-7-8/h1-8H;4-5,7-8H,2-3,6,9H2,1H3;8H,2-7H2,1H3
InChIKeyVJDNNIKNCXOZJC-UHFFFAOYSA-N
XLogP10.17
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;6-(pyridin-2-yldisulfanyl)hexan-1-ol;6-sulfanylhexan-1-ol
CID 158051557
methane;methanol;2-(pyridin-2-yldisulfanyl)ethylazanium;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethylazanium;dichloride
CID 158342134
2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethanol;iodide
CID 161040168
4-(pyridin-2-yldisulfanyl)butan-1-amine;dihydrochloride
CID 88671235
butyl 4-(pyridin-2-yldisulfanyl)butanoate
CID 90322335
N,3-dimethyl-3-(pyridin-2-yldisulfanyl)butanamide;(2,5-dioxopyrrolidin-1-yl) 3-methyl-3-(pyridin-2-yldisulfanyl)butanoate;heptane-1-thiol;3-(heptyldisulfanyl)-N,3-dimethylbutanamide
CID 159881577
2-(but-3-enyldisulfanyl)pyridine
CID 89193061
N-methyl-2-(pyridin-2-yldisulfanyl)ethanamine
CID 89137900
2,4-bis(octyldisulfanyl)pyrimidine
CID 19832782
S-pyridin-2-yl octanethioate
CID 13265438
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
[1-amino-4-(pyridin-2-yldisulfanyl)butylidene]-methylazanium
CID 59074684

Frequently Asked Questions

What is the IUPAC name of heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine?
The IUPAC name of heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine (CID 161313106) is heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine.
What is the SMILES notation for heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine?
The canonical SMILES for heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine is CCCCCCCS.CCCCCSSc1ccccn1.c1ccc(SSc2ccccn2)nc1.
What is the InChIKey of heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine?
The InChIKey is VJDNNIKNCXOZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S2.C10H15NS2.C7H16S/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10;1-2-3-6-9-12-13-10-7-4-5-8-11-10;1-2-3-4-5-6-7-8/h1-8H;4-5,7-8H,2-3,6,9H2,1H3;8H,2-7H2,1H3.
What are the key properties of heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine?
heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine has a molecular weight of 565.97 g/mol, XLogP of 10.17, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1-thiol;2-(pentyldisulfanyl)pyridine;2-(pyridin-2-yldisulfanyl)pyridine is sourced from PubChem (CID 161313106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).