2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine

C17H29NOS2 — CID 156707093

IUPAC2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine
SMILESCCCOC(C)C(C)(C)CC(C)(C)SSc1ccccn1
InChIInChI=1S/C17H29NOS2/c1-7-12-19-14(2)16(3,4)13-17(5,6)21-20-15-10-8-9-11-18-15/h8-11,14H,7,12-13H2,1-6H3
InChIKeyMIKGCRRDRHZYLR-UHFFFAOYSA-N
MW327.56 g/mol
LogP5.83
Rot. Bonds9

About 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine

2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine (PubChem CID 156707093) has the molecular formula C17H29NOS2 and a molecular weight of 327.56 g/mol. Its IUPAC name is 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine.

Molecular Properties

Compound Name2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine
PubChem CID156707093
Molecular FormulaC17H29NOS2
Molecular Weight327.56 g/mol
Exact Mass327.17
IUPAC Name2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine
SMILESCCCOC(C)C(C)(C)CC(C)(C)SSc1ccccn1
InChIInChI=1S/C17H29NOS2/c1-7-12-19-14(2)16(3,4)13-17(5,6)21-20-15-10-8-9-11-18-15/h8-11,14H,7,12-13H2,1-6H3
InChIKeyMIKGCRRDRHZYLR-UHFFFAOYSA-N
XLogP5.83
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)pyridine
CID 88916521
2,6-dimethyl-2-[2-methyl-2-(pyridin-2-yldisulfanyl)propoxy]nonan-5-one
CID 146565828
ethane;2-(3,5,5-trimethylheptan-3-yldisulfanyl)pyridine
CID 170620086
2-(2-propoxypropyl)pyridine
CID 121216796
(pyridin-2-yldisulfanyl)oxymethyl 2-methylpropanoate
CID 170424233
2-(tert-butyldisulfanyl)pyridine;S-tert-butyl ethanethioate
CID 157392300
ethane;2-(2-methylbutylsulfanyl)pyridine
CID 90957639
(2S)-1-(pyridin-2-yldisulfanyl)propan-2-ol
CID 155484839
2-(pyridin-2-yldisulfanyl)pyridine;tin(4+);tetrachloride
CID 21452483
2-(methyltrisulfanyl)pyridine
CID 123388448
(pyridin-2-yldisulfanyl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 91090926
ethene;2-(pyridin-2-yldisulfanyl)pyridine
CID 130237828

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine?
The IUPAC name of 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine (CID 156707093) is 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine.
What is the SMILES notation for 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine?
The canonical SMILES for 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine is CCCOC(C)C(C)(C)CC(C)(C)SSc1ccccn1.
What is the InChIKey of 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine?
The InChIKey is MIKGCRRDRHZYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS2/c1-7-12-19-14(2)16(3,4)13-17(5,6)21-20-15-10-8-9-11-18-15/h8-11,14H,7,12-13H2,1-6H3.
What are the key properties of 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine?
2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine has a molecular weight of 327.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,4-trimethyl-5-propoxyhexan-2-yl)disulfanyl]pyridine is sourced from PubChem (CID 156707093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).