1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone

C13H25NO2S — CID 119105804

IUPAC1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCC1CSC(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-11-7-5-6-8-14(11)12(15)9-16-4/h11H,5-10H2,1-4H3
InChIKeyXQDGHKXRARAVBM-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone

1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone (PubChem CID 119105804) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
PubChem CID119105804
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCC1CSC(C)(C)C
InChIInChI=1S/C13H25NO2S/c1-13(2,3)17-10-11-7-5-6-8-14(11)12(15)9-16-4/h11H,5-10H2,1-4H3
InChIKeyXQDGHKXRARAVBM-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 129357274
1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 129356966
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 129356642
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 119105799
(2R)-1-(2-methoxyacetyl)piperidine-2-carboxylic acid
CID 30046872
[(2R)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 129356913
2-hydroxy-1-[2-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 77474029
N-[2-[1-(2-methoxyacetyl)piperidin-2-yl]ethyl]methanesulfonamide
CID 61215593
[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-(3-methylsulfanylphenyl)methanone
CID 121023048
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 103940379

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone (CID 119105804) is 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCCC1CSC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone?
The InChIKey is XQDGHKXRARAVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(2,3)17-10-11-7-5-6-8-14(11)12(15)9-16-4/h11H,5-10H2,1-4H3.
What are the key properties of 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone?
1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone has a molecular weight of 259.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylsulfanylmethyl)piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 119105804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).