3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one

C17H19NO3S2 — CID 155215134

IUPAC3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
SMILESCC(SS)C(=O)COCCOc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13(23-22)17(19)12-20-10-11-21-15-7-5-14(6-8-15)16-4-2-3-9-18-16/h2-9,13,22H,10-12H2,1H3
InChIKeyDLDPHYRCXQQCMY-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.68
Rot. Bonds9

About 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one

3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one (PubChem CID 155215134) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one.

Molecular Properties

Compound Name3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
PubChem CID155215134
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
SMILESCC(SS)C(=O)COCCOc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13(23-22)17(19)12-20-10-11-21-15-7-5-14(6-8-15)16-4-2-3-9-18-16/h2-9,13,22H,10-12H2,1H3
InChIKeyDLDPHYRCXQQCMY-UHFFFAOYSA-N
XLogP3.68
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one);bis(3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one);3-methyl-1-[2-(4-pyridin-4-ylphenoxy)ethoxy]butan-2-one
CID 158233833
1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
CID 135175624
2-[4-(2-methylpropoxy)phenyl]pyridine
CID 57293788
(4-pyridin-2-ylphenyl) 2-hydroxypropanoate
CID 117051698
butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
CID 171081807
2-methyl-2-(4-pyridin-2-ylphenoxy)propanoic acid
CID 58589418
(4-pyridin-2-ylphenyl) 2-hydroxyacetate
CID 117051700
(4-pyridin-2-ylphenyl) propaneperoxoate
CID 142777114
1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one
CID 142368825
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
5-(2-methoxyethoxy)-2-pyridin-2-ylpyridine
CID 137419223
2-phenylpyridine;propan-2-one
CID 174845023

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The IUPAC name of 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one (CID 155215134) is 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one.
What is the SMILES notation for 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The canonical SMILES for 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one is CC(SS)C(=O)COCCOc1ccc(-c2ccccn2)cc1.
What is the InChIKey of 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
The InChIKey is DLDPHYRCXQQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-13(23-22)17(19)12-20-10-11-21-15-7-5-14(6-8-15)16-4-2-3-9-18-16/h2-9,13,22H,10-12H2,1H3.
What are the key properties of 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one?
3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one has a molecular weight of 349.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one is sourced from PubChem (CID 155215134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).