2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one

C20H33NO2S2 — CID 146565828

IUPAC2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
SMILESCCCC(C)C(=O)CCC(C)(C)OCC(C)(C)SSc1ccccn1
InChIInChI=1S/C20H33NO2S2/c1-7-10-16(2)17(22)12-13-19(3,4)23-15-20(5,6)25-24-18-11-8-9-14-21-18/h8-9,11,14,16H,7,10,12-13,15H2,1-6H3
InChIKeyYUOFFGMYVUXSNQ-UHFFFAOYSA-N
MW383.62 g/mol
LogP6.18
Rot. Bonds12

About 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one

2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one (PubChem CID 146565828) has the molecular formula C20H33NO2S2 and a molecular weight of 383.62 g/mol. Its IUPAC name is 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one.

Molecular Properties

Compound Name2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
PubChem CID146565828
Molecular FormulaC20H33NO2S2
Molecular Weight383.62 g/mol
Exact Mass383.20
IUPAC Name2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
SMILESCCCC(C)C(=O)CCC(C)(C)OCC(C)(C)SSc1ccccn1
InChIInChI=1S/C20H33NO2S2/c1-7-10-16(2)17(22)12-13-19(3,4)23-15-20(5,6)25-24-18-11-8-9-14-21-18/h8-9,11,14,16H,7,10,12-13,15H2,1-6H3
InChIKeyYUOFFGMYVUXSNQ-UHFFFAOYSA-N
XLogP6.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one with MolForge

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine
CID 156707093
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300
1-(pyridin-2-yldisulfanyl)butyl carbonochloridate
CID 87479976
3-[hydroxy-[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]phosphoryl]propanoic acid
CID 118341991
2-(pyridin-2-yldisulfanyl)pentanoic acid
CID 87433027
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-3-(pyridin-2-yldisulfanyl)propanamide
CID 121265091
2-(pyridin-2-yldisulfanyl)propyl carbamate
CID 141443220
4,4-dimethyl-1-(pyridin-2-yldisulfanyl)pentan-3-one
CID 87103492
2-pyridin-2-ylsulfanylpentanamide;hydrochloride
CID 21127939
dimethyl (2S,3S)-2,3-bis(pyridin-2-ylsulfanyl)butanedioate
CID 7140272
N-[2-[2-[3-[[4-[(1-amino-2-phosphanylpropan-2-yl)disulfanyl]-1-[[3-methyl-3-(pyridin-2-yldisulfanyl)butyl]amino]-1-oxobutan-2-yl]amino]propanoylamino]ethyldisulfanyl]ethyl]-4-methylpentanamide
CID 170975289

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one?
The IUPAC name of 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one (CID 146565828) is 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one.
What is the SMILES notation for 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one?
The canonical SMILES for 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one is CCCC(C)C(=O)CCC(C)(C)OCC(C)(C)SSc1ccccn1.
What is the InChIKey of 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one?
The InChIKey is YUOFFGMYVUXSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2S2/c1-7-10-16(2)17(22)12-13-19(3,4)23-15-20(5,6)25-24-18-11-8-9-14-21-18/h8-9,11,14,16H,7,10,12-13,15H2,1-6H3.
What are the key properties of 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one?
2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one has a molecular weight of 383.62 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one is sourced from PubChem (CID 146565828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).