1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one

C18H26FNO2S — CID 135216912

IUPAC1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
SMILESCC(S)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1
InChIInChI=1S/C18H26FNO2S/c1-11(2)18(21)5-4-13-6-14(19)8-16(7-13)22-17-9-15(10-17)20-12(3)23/h6-8,11-12,15,17,20,23H,4-5,9-10H2,1-3H3
InChIKeyMVDHZMQSQSSDOF-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.76
Rot. Bonds8

About 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one

1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one (PubChem CID 135216912) has the molecular formula C18H26FNO2S and a molecular weight of 339.48 g/mol. Its IUPAC name is 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
PubChem CID135216912
Molecular FormulaC18H26FNO2S
Molecular Weight339.48 g/mol
Exact Mass339.17
IUPAC Name1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one
SMILESCC(S)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1
InChIInChI=1S/C18H26FNO2S/c1-11(2)18(21)5-4-13-6-14(19)8-16(7-13)22-17-9-15(10-17)20-12(3)23/h6-8,11-12,15,17,20,23H,4-5,9-10H2,1-3H3
InChIKeyMVDHZMQSQSSDOF-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[3-[3-(ethylamino)cyclobutyl]oxy-5-fluorophenyl]-4-methyl-7-[[3-[4-(3-methyl-2-oxobutyl)phenoxy]cyclobutyl]amino]octan-3-one
CID 134582786
[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]methyl 2-methylpropanoate
CID 135167802
3-(3-fluoro-5-propylphenoxy)-N-methylcyclobutan-1-amine
CID 135278344
1-[3-[2-(ethylamino)ethoxy]-5-fluorophenyl]-4-methylpentan-3-one
CID 126671921
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
S-methyl 2-[3-fluoro-5-[3-(propan-2-ylamino)cyclobutyl]oxyphenoxy]ethanethioate
CID 134582859
2-methyl-1-[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one
CID 135278906
1-[[6-[3-(1-sulfanylethylamino)cyclobutyl]oxy-3-pyridinyl]oxy]butan-2-one
CID 155321947
1-[6-[3-(ethylamino)cyclobutyl]oxy-3-pyridinyl]-4-methylpentan-3-one
CID 146179421
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
N-ethyl-3-(3-fluoro-5-methylphenoxy)cyclobutan-1-amine
CID 142365199
1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;1-[3-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpentan-3-one;(E)-1-[2-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[2-fluoro-5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;(E)-1-[3-fluoro-5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxyphenyl]-4-methylpent-1-en-3-one;methane;2-methyl-1-[5-[3-(propan-2-ylamino)cyclobutyl]oxy-1-benzofuran-2-yl]propan-1-one;3-methyl-1-[3-[3-(propan-2-ylamino)cyclobutyl]oxyphenyl]butan-2-one;2-methyl-1-[5-[(2S)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;2-methyl-1-[5-[(2R)-1-(propan-2-ylamino)propan-2-yl]oxy-1-benzofuran-2-yl]propan-1-one;(2S)-N-propan-2-yl-2-[(4-propan-2-yl-2-pyridinyl)oxy]propan-1-amine
CID 158676667

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one?
The IUPAC name of 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one (CID 135216912) is 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one?
The canonical SMILES for 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one is CC(S)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1.
What is the InChIKey of 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one?
The InChIKey is MVDHZMQSQSSDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2S/c1-11(2)18(21)5-4-13-6-14(19)8-16(7-13)22-17-9-15(10-17)20-12(3)23/h6-8,11-12,15,17,20,23H,4-5,9-10H2,1-3H3.
What are the key properties of 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one?
1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one has a molecular weight of 339.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[3-(1-sulfanylethylamino)cyclobutyl]oxyphenyl]-4-methylpentan-3-one is sourced from PubChem (CID 135216912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).