[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone

C18H25NO2S — CID 142015298

IUPAC[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone
SMILESCC(C)(C)ON1CCC(CSCc2ccccc2)CC1=C=O
InChIInChI=1S/C18H25NO2S/c1-18(2,3)21-19-10-9-16(11-17(19)12-20)14-22-13-15-7-5-4-6-8-15/h4-8,16H,9-11,13-14H2,1-3H3
InChIKeyPLTSZYKSAWOEEU-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.08
Rot. Bonds5

About [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone

[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone (PubChem CID 142015298) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone.

Molecular Properties

Compound Name[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone
PubChem CID142015298
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone
SMILESCC(C)(C)ON1CCC(CSCc2ccccc2)CC1=C=O
InChIInChI=1S/C18H25NO2S/c1-18(2,3)21-19-10-9-16(11-17(19)12-20)14-22-13-15-7-5-4-6-8-15/h4-8,16H,9-11,13-14H2,1-3H3
InChIKeyPLTSZYKSAWOEEU-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[1-[(2-methylpropan-2-yl)oxy]-2-(oxomethylidene)piperidin-4-yl]propanoylamino]carbamate
CID 86752688
tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide
CID 45101065
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
2-[[4-(benzylsulfanylmethyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 139958968
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 39964873
tert-butyl 3-(pyridin-4-ylmethylsulfanylmethyl)piperidine-1-carboxylate
CID 71302834
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738454
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
2-(benzylsulfanylmethyl)azetidine
CID 115070954

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone?
The IUPAC name of [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone (CID 142015298) is [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone.
What is the SMILES notation for [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone?
The canonical SMILES for [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone is CC(C)(C)ON1CCC(CSCc2ccccc2)CC1=C=O.
What is the InChIKey of [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone?
The InChIKey is PLTSZYKSAWOEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-18(2,3)21-19-10-9-16(11-17(19)12-20)14-22-13-15-7-5-4-6-8-15/h4-8,16H,9-11,13-14H2,1-3H3.
What are the key properties of [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone?
[4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone has a molecular weight of 319.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfanylmethyl)-1-[(2-methylpropan-2-yl)oxy]piperidin-2-ylidene]methanone is sourced from PubChem (CID 142015298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).