1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone

C18H27NO2S — CID 23723205

IUPAC1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1
InChIInChI=1S/C18H27NO2S/c1-22-13-17(21)19-12-6-11-18(14-19,15-20)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3
InChIKeyRPOHVHHJYZSGKO-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.97
Rot. Bonds7

About 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone

1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 23723205) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID23723205
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1
InChIInChI=1S/C18H27NO2S/c1-22-13-17(21)19-12-6-11-18(14-19,15-20)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3
InChIKeyRPOHVHHJYZSGKO-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone (CID 23723205) is 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(CO)(CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is RPOHVHHJYZSGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-22-13-17(21)19-12-6-11-18(14-19,15-20)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 321.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 23723205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).