1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one

C15H22N2O3S — CID 155321947

IUPAC1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one
SMILESCCC(=O)COc1ccc(OC2CC(NC(C)S)C2)nc1
InChIInChI=1S/C15H22N2O3S/c1-3-12(18)9-19-13-4-5-15(16-8-13)20-14-6-11(7-14)17-10(2)21/h4-5,8,10-11,14,17,21H,3,6-7,9H2,1-2H3
InChIKeyYALRICGTXSBLFU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.21
Rot. Bonds8

About 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one

1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one (PubChem CID 155321947) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one.

Molecular Properties

Compound Name1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one
PubChem CID155321947
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one
SMILESCCC(=O)COc1ccc(OC2CC(NC(C)S)C2)nc1
InChIInChI=1S/C15H22N2O3S/c1-3-12(18)9-19-13-4-5-15(16-8-13)20-14-6-11(7-14)17-10(2)21/h4-5,8,10-11,14,17,21H,3,6-7,9H2,1-2H3
InChIKeyYALRICGTXSBLFU-UHFFFAOYSA-N
XLogP2.21
TPSA60.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[[6-[3-(methylamino)cyclobutyl]oxy-3-pyridinyl]oxy]propan-2-one
CID 142368291
N-[3-[[5-(3-methyl-2-oxobutoxy)-2-pyridinyl]oxy]cyclobutyl]methanesulfinothioamide
CID 146520687
3-[[5-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]oxy]-N-propan-2-ylcyclobutan-1-amine
CID 155215049
N-tert-butyl-3-[[5-(2-methylpropoxy)-2-pyridinyl]oxy]cyclobutan-1-amine
CID 146520477
1-[6-[3-(ethylamino)cyclobutyl]oxy-3-pyridinyl]-4-methylpentan-3-one
CID 146179421
1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
CID 135216912
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906
3-[[5-(3,3-dimethylbutyl)-2-pyridinyl]oxy]-N-[(2S)-3-methylbutan-2-yl]cyclobutan-1-amine
CID 146548076
3-[[5-(2,2-dimethylpropoxy)-2-pyridinyl]oxy]cyclobutan-1-amine
CID 134335610
ethane;4-[6-[3-(methylamino)cyclobutyl]oxy-3-pyridinyl]butan-2-one;molecular hydrogen
CID 142409721
2-(1-butan-2-ylazetidin-3-yl)oxy-5-methoxypyridine
CID 142327100
2-(4-chlorophenoxy)-1-[3-[(5-chloro-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122248347

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one?
The IUPAC name of 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one (CID 155321947) is 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one.
What is the SMILES notation for 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one?
The canonical SMILES for 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one is CCC(=O)COc1ccc(OC2CC(NC(C)S)C2)nc1.
What is the InChIKey of 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one?
The InChIKey is YALRICGTXSBLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-12(18)9-19-13-4-5-15(16-8-13)20-14-6-11(7-14)17-10(2)21/h4-5,8,10-11,14,17,21H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one?
1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one has a molecular weight of 310.42 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one is sourced from PubChem (CID 155321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).