[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C16H23NO2S — CID 110900088

IUPAC[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCSCc1ccc(C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-2-20-12-13-5-7-15(8-6-13)16(19)17-9-3-4-14(10-17)11-18/h5-8,14,18H,2-4,9-12H2,1H3
InChIKeyVEWBZAYYFBRXEQ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.78
Rot. Bonds5

About [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 110900088) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID110900088
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCSCc1ccc(C(=O)N2CCCC(CO)C2)cc1
InChIInChI=1S/C16H23NO2S/c1-2-20-12-13-5-7-15(8-6-13)16(19)17-9-3-4-14(10-17)11-18/h5-8,14,18H,2-4,9-12H2,1H3
InChIKeyVEWBZAYYFBRXEQ-UHFFFAOYSA-N
XLogP2.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
4-[4-(ethylsulfanylmethyl)benzoyl]morpholine-2-carboxylic acid
CID 119238723
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313
2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
[3-(hydroxymethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 43422291
(6-amino-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 62151239
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124575021
(4-fluorophenyl)-(3-propylpiperidin-1-yl)methanone
CID 23552315

Frequently Asked Questions

What is the IUPAC name of [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 110900088) is [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is CCSCc1ccc(C(=O)N2CCCC(CO)C2)cc1.
What is the InChIKey of [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is VEWBZAYYFBRXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-2-20-12-13-5-7-15(8-6-13)16(19)17-9-3-4-14(10-17)11-18/h5-8,14,18H,2-4,9-12H2,1H3.
What are the key properties of [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 293.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylsulfanylmethyl)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110900088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).