1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

C19H29NO2S — CID 3053171

IUPAC1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCCCS(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H29NO2S/c1-3-4-14-23(22)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyQZSAXKCDQYITDU-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.90
Rot. Bonds8

About 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one

1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (PubChem CID 3053171) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
PubChem CID3053171
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
SMILESCCCCS(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C19H29NO2S/c1-3-4-14-23(22)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKeyQZSAXKCDQYITDU-UHFFFAOYSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(phenylsulfonyl)-1-piperidinyl]-ethanone
CID 9885279
2-(4-Benzenesulfonyl-piperidin-1-yl)-1-(2,4-difluoro-phenyl)-ethanone
CID 44387740
2-(1-Benzyl-piperidin-4-yl)-1-(4-methanesulfonyl-phenyl)-ethanone
CID 9976497
2-(1-Benzyl-piperidin-4-yl)-1-(4-methylsulfanyl-phenyl)-ethanone
CID 10020103
1-(4-(Methylsulfonyl)phenyl)-3-(piperidin-1-yl)propan-1-one
CID 214232
4-(4-Benzenesulfonyl-piperidin-1-yl)-1-(4-fluoro-phenyl)-butan-1-one
CID 11058213
N,N-dimethyl-3-[4-(methylthio)benzoyl]-1-piperidinesulfonamide
CID 16187912
3-(Dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
CID 20788690
3-(4-(Ethylsulfonyl)piperazin-1-yl)-1-(4-(hexylthio)-2,6-dimethylphenyl)propan-1-one
CID 44185860
2-(1-Benzylpiperidin-4-yl)-1-(4-methylsulfinylphenyl)ethanone;hydrate
CID 44357735
N,N-dimethyl-3-[2-(methylthio)benzoyl]piperidine-1-sulfonamide
CID 16187920
(1-Methylpiperidin-3-yl)[4-(methylthio)phenyl]methanone
CID 16191177

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one (CID 3053171) is 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is CCCCS(=O)c1ccc(C(=O)C(C)CN2CCCCC2)cc1.
What is the InChIKey of 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
The InChIKey is QZSAXKCDQYITDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S/c1-3-4-14-23(22)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3.
What are the key properties of 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one?
1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one has a molecular weight of 335.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3053171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).