(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one

C17H25NO2S — CID 124569340

IUPAC(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCS[C@@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-4-6-15(7-5-13)20-16-8-10-18(11-9-16)17(19)12-14(2)21-3/h4-7,14,16H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyMVRZXBFEXLICCU-AWEZNQCLSA-N
MW307.46 g/mol
LogP3.51
Rot. Bonds5

About (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one

(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one (PubChem CID 124569340) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one
PubChem CID124569340
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one
SMILESCS[C@@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25NO2S/c1-13-4-6-15(7-5-13)20-16-8-10-18(11-9-16)17(19)12-14(2)21-3/h4-7,14,16H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyMVRZXBFEXLICCU-AWEZNQCLSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
4-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119292107
2-[3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 110397075
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
N-[[(2R,5S)-1-methyl-5-[2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]methyl]acetamide
CID 166619967
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
(1-aminocyclohexyl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 119292106
6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
CID 70096196
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 120609194
1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72883560
(2S)-2-amino-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119292093

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one?
The IUPAC name of (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one (CID 124569340) is (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one.
What is the SMILES notation for (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one?
The canonical SMILES for (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one is CS[C@@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1.
What is the InChIKey of (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one?
The InChIKey is MVRZXBFEXLICCU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-4-6-15(7-5-13)20-16-8-10-18(11-9-16)17(19)12-14(2)21-3/h4-7,14,16H,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one?
(3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one has a molecular weight of 307.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-methylphenoxy)piperidin-1-yl]-3-methylsulfanylbutan-1-one is sourced from PubChem (CID 124569340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).