2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone

C16H23NO3S — CID 110005548

IUPAC2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CS(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C16H23NO3S/c1-13-4-2-3-9-17(13)16(19)12-21(20)11-15-7-5-14(10-18)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3
InChIKeyZXPUYUXJZAZFIS-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.83
Rot. Bonds5

About 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 110005548) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID110005548
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CS(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C16H23NO3S/c1-13-4-2-3-9-17(13)16(19)12-21(20)11-15-7-5-14(10-18)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3
InChIKeyZXPUYUXJZAZFIS-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]ethanone
CID 110005529
2-(4-hydroxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 110465878
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
N-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 24537530
1-[(2S)-2-methylpiperidin-1-yl]-2-(4-pyridin-4-ylphenyl)ethanone
CID 176809674
2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 79410340
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
3-benzylsulfonyl-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 7339220
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 110005548) is 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CS(=O)Cc1ccc(CO)cc1.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is ZXPUYUXJZAZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-4-2-3-9-17(13)16(19)12-21(20)11-15-7-5-14(10-18)6-8-15/h5-8,13,18H,2-4,9-12H2,1H3.
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 309.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 110005548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).