ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine

C21H43NS2 — CID 170620086

IUPACethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
SMILESCC.CC.CC.CCC(C)(C)CC(C)(CC)SSc1ccccn1
InChIInChI=1S/C15H25NS2.3C2H6/c1-6-14(3,4)12-15(5,7-2)18-17-13-10-8-9-11-16-13;3*1-2/h8-11H,6-7,12H2,1-5H3;3*1-2H3
InChIKeyOFLHEGSHNMGWMJ-UHFFFAOYSA-N
MW373.72 g/mol
LogP8.90
Rot. Bonds7

About ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine

ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine (PubChem CID 170620086) has the molecular formula C21H43NS2 and a molecular weight of 373.72 g/mol. Its IUPAC name is ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine.

Molecular Properties

Compound Nameethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
PubChem CID170620086
Molecular FormulaC21H43NS2
Molecular Weight373.72 g/mol
Exact Mass373.28
IUPAC Nameethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
SMILESCC.CC.CC.CCC(C)(C)CC(C)(CC)SSc1ccccn1
InChIInChI=1S/C15H25NS2.3C2H6/c1-6-14(3,4)12-15(5,7-2)18-17-13-10-8-9-11-16-13;3*1-2/h8-11H,6-7,12H2,1-5H3;3*1-2H3
InChIKeyOFLHEGSHNMGWMJ-UHFFFAOYSA-N
XLogP8.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)pyridine
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2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine
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2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-(methyltrisulfanyl)pyridine
CID 123388448
2-methyl-N-pyridin-2-ylsulfanylbutan-2-amine
CID 21196944
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300
isocyanatoethane;2-(pyridin-2-yldisulfanyl)pyridine
CID 122690557
2-(2,2-dimethylpropylsulfanyl)pyridine
CID 20674343
(2R)-2-methyl-2-pyridin-2-ylsulfanylbutanenitrile
CID 125486794
2-(pyridin-2-ylhexasulfanyl)pyridine
CID 87930543
methyl-(pyridin-2-yldisulfanyl)-sulfanylidene-λ4-sulfane
CID 167277036

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine?
The IUPAC name of ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine (CID 170620086) is ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine.
What is the SMILES notation for ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine?
The canonical SMILES for ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine is CC.CC.CC.CCC(C)(C)CC(C)(CC)SSc1ccccn1.
What is the InChIKey of ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine?
The InChIKey is OFLHEGSHNMGWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS2.3C2H6/c1-6-14(3,4)12-15(5,7-2)18-17-13-10-8-9-11-16-13;3*1-2/h8-11H,6-7,12H2,1-5H3;3*1-2H3.
What are the key properties of ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine?
ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine has a molecular weight of 373.72 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine is sourced from PubChem (CID 170620086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).