1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one

C16H23NO2S — CID 86909547

IUPAC1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
SMILESCSc1ccc(OC(C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23NO2S/c1-13(16(18)17-11-5-3-4-6-12-17)19-14-7-9-15(20-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyBPQVKYNOHZMPHK-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.58
Rot. Bonds4

About 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one

1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one (PubChem CID 86909547) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
PubChem CID86909547
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
SMILESCSc1ccc(OC(C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23NO2S/c1-13(16(18)17-11-5-3-4-6-12-17)19-14-7-9-15(20-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyBPQVKYNOHZMPHK-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
CID 96999263
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-[4-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906848

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one (CID 86909547) is 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one is CSc1ccc(OC(C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one?
The InChIKey is BPQVKYNOHZMPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13(16(18)17-11-5-3-4-6-12-17)19-14-7-9-15(20-2)10-8-14/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one?
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one has a molecular weight of 293.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one is sourced from PubChem (CID 86909547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).