1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone

C18H27NO2S — CID 11723615

IUPAC1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1
InChIInChI=1S/C18H27NO2S/c1-14(20)19-11-9-18(21,10-12-19)16-8-6-5-7-15(16)13-22-17(2,3)4/h5-8,21H,9-13H2,1-4H3
InChIKeyGFVIKERKQHXBFH-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.55
Rot. Bonds3

About 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 11723615) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID11723615
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1
InChIInChI=1S/C18H27NO2S/c1-14(20)19-11-9-18(21,10-12-19)16-8-6-5-7-15(16)13-22-17(2,3)4/h5-8,21H,9-13H2,1-4H3
InChIKeyGFVIKERKQHXBFH-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone (CID 11723615) is 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2ccccc2CSC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is GFVIKERKQHXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-14(20)19-11-9-18(21,10-12-19)16-8-6-5-7-15(16)13-22-17(2,3)4/h5-8,21H,9-13H2,1-4H3.
What are the key properties of 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 321.49 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 11723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).