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

C16H24ClNOS — CID 3053182

IUPAC2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCSc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C16H23NOS.ClH/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;1H
InChIKeyMXHQCYLNZJJMKG-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.14
Rot. Bonds5

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

2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3053182) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3053182
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC Name2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCSc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChIInChI=1S/C16H23NOS.ClH/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;1H
InChIKeyMXHQCYLNZJJMKG-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.14
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;hydrochloride?
The IUPAC name of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3053182) is 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride is CSc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is MXHQCYLNZJJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS.ClH/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;1H.
What are the key properties of 2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 313.89 g/mol, XLogP of 4.14, 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;hydrochloride is sourced from PubChem (CID 3053182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).