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

C17H19NO3S — CID 135175624

IUPAC1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)COCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H19NO3S/c1-13(22)17(19)12-20-9-10-21-16-6-4-14(5-7-16)15-3-2-8-18-11-15/h2-8,11,13,22H,9-10,12H2,1H3
InChIKeyHCBKIXDRLXBLMH-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.03
Rot. Bonds8

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

1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one (PubChem CID 135175624) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one.

Molecular Properties

Compound Name1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
PubChem CID135175624
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)COCCOc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C17H19NO3S/c1-13(22)17(19)12-20-9-10-21-16-6-4-14(5-7-16)15-3-2-8-18-11-15/h2-8,11,13,22H,9-10,12H2,1H3
InChIKeyHCBKIXDRLXBLMH-UHFFFAOYSA-N
XLogP3.03
TPSA48.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;ethane;3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]butan-2-one
CID 171081807
3-methyl-1-[2-(4-pyridin-3-ylphenoxy)ethoxy]but-3-en-2-one
CID 139356628
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
3-(4-propan-2-yloxyphenyl)pyridine
CID 91807940
3-(4-octoxyphenyl)pyridine
CID 90176946
3-(disulfanyl)-1-[2-(4-pyridin-2-ylphenoxy)ethoxy]butan-2-one
CID 155215134
N'-(4-pentoxybenzoyl)-4-pyridin-3-ylbenzohydrazide
CID 58858349
5-(4-methoxyphenyl)-2-pyridin-3-ylpyridine
CID 59027680
3-methyl-1-[4-(2-pyridin-3-yl-1,3-oxazol-5-yl)phenoxy]butan-2-one
CID 163000587
2-(4-pyridin-3-ylphenoxy)acetaldehyde
CID 90125264
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one?
The IUPAC name of 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one (CID 135175624) is 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one.
What is the SMILES notation for 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one?
The canonical SMILES for 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one is CC(S)C(=O)COCCOc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one?
The InChIKey is HCBKIXDRLXBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13(22)17(19)12-20-9-10-21-16-6-4-14(5-7-16)15-3-2-8-18-11-15/h2-8,11,13,22H,9-10,12H2,1H3.
What are the key properties of 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one?
1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one has a molecular weight of 317.41 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyridin-3-ylphenoxy)ethoxy]-3-sulfanylbutan-2-one is sourced from PubChem (CID 135175624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).