2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone

C14H17Cl2NO2S — CID 110903824

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCCC(O)C1
InChIInChI=1S/C14H17Cl2NO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(19)17-5-1-2-12(18)7-17/h3-4,6,12,18H,1-2,5,7-9H2
InChIKeyWPZWMTCCCIHJPM-UHFFFAOYSA-N
MW334.27 g/mol
LogP3.21
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone

2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone (PubChem CID 110903824) has the molecular formula C14H17Cl2NO2S and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
PubChem CID110903824
Molecular FormulaC14H17Cl2NO2S
Molecular Weight334.27 g/mol
Exact Mass333.04
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1Cl)N1CCCC(O)C1
InChIInChI=1S/C14H17Cl2NO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(19)17-5-1-2-12(18)7-17/h3-4,6,12,18H,1-2,5,7-9H2
InChIKeyWPZWMTCCCIHJPM-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
(2,5-dichlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032488
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649806
2-(2,4-dichlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403173
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
(5-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032502
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
(2-amino-5-chlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211689
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone (CID 110903824) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone is O=C(CSCc1ccc(Cl)cc1Cl)N1CCCC(O)C1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone?
The InChIKey is WPZWMTCCCIHJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2S/c15-11-4-3-10(13(16)6-11)8-20-9-14(19)17-5-1-2-12(18)7-17/h3-4,6,12,18H,1-2,5,7-9H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone?
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone has a molecular weight of 334.27 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 110903824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).