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

C16H23NOS — CID 3053183

IUPAC2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCSc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C16H23NOS/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(19-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyUWAIMIOYCSHPFW-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.71
Rot. Bonds5

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

2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one (PubChem CID 3053183) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one
PubChem CID3053183
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one
SMILESCSc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChIInChI=1S/C16H23NOS/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(19-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKeyUWAIMIOYCSHPFW-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one (CID 3053183) is 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one is CSc1ccc(C(=O)C(C)CN2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one?
The InChIKey is UWAIMIOYCSHPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(19-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3.
What are the key properties of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one?
2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one has a molecular weight of 277.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 3053183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).