1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one

C16H23NO2S — CID 114680053

IUPAC1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-15(18)13(2)11-17/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyXNPYRMLCXMTGDK-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one

1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 114680053) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID114680053
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
SMILESCc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-15(18)13(2)11-17/h3-6,13,15,18H,7-11H2,1-2H3
InChIKeyXNPYRMLCXMTGDK-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 79410531
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-1-one
CID 102785232
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 114680336
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
3-(4-chlorophenyl)sulfanyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 115966123
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one (CID 114680053) is 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one is Cc1ccc(SCCC(=O)N2CCC(O)C(C)C2)cc1.
What is the InChIKey of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is XNPYRMLCXMTGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-3-5-14(6-4-12)20-10-8-16(19)17-9-7-15(18)13(2)11-17/h3-6,13,15,18H,7-11H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one?
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylpiperidin-1-yl)-3-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 114680053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).