1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone

C15H17NO3S — CID 146521573

IUPAC1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
SMILESCSNC1CC(Oc2ccc3cc(C(C)=O)oc3c2)C1
InChIInChI=1S/C15H17NO3S/c1-9(17)14-5-10-3-4-12(8-15(10)19-14)18-13-6-11(7-13)16-20-2/h3-5,8,11,13,16H,6-7H2,1-2H3
InChIKeyUOCNHNCDRVEUCV-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.41
Rot. Bonds5

About 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone

1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone (PubChem CID 146521573) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
PubChem CID146521573
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone
SMILESCSNC1CC(Oc2ccc3cc(C(C)=O)oc3c2)C1
InChIInChI=1S/C15H17NO3S/c1-9(17)14-5-10-3-4-12(8-15(10)19-14)18-13-6-11(7-13)16-20-2/h3-5,8,11,13,16H,6-7H2,1-2H3
InChIKeyUOCNHNCDRVEUCV-UHFFFAOYSA-N
XLogP3.41
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 126672009
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906
1-(6-ethoxy-1-benzofuran-2-yl)ethanone
CID 146562669
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
1-(6-methyl-1-benzofuran-2-yl)ethanone
CID 159473013
1-(1-benzofuran-2-yl)ethanone
CID 15435
2-methyl-5-[[3-[[2-(2-methylpropanoyl)-1-benzofuran-5-yl]oxy]cyclobutyl]amino]-1-[5-[(2R)-1-(methylsulfanylamino)propan-2-yl]oxy-1-benzofuran-2-yl]hexan-1-one
CID 135174657
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methylchromen-2-one
CID 75274769
7-cyclopentyloxy-2-oxochromene-3-carbonyl chloride
CID 166072606
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
CID 25058418
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
CID 56596869

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone (CID 146521573) is 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone is CSNC1CC(Oc2ccc3cc(C(C)=O)oc3c2)C1.
What is the InChIKey of 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone?
The InChIKey is UOCNHNCDRVEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9(17)14-5-10-3-4-12(8-15(10)19-14)18-13-6-11(7-13)16-20-2/h3-5,8,11,13,16H,6-7H2,1-2H3.
What are the key properties of 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone?
1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone has a molecular weight of 291.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(methylsulfanylamino)cyclobutyl]oxy-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 146521573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).