2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

C15H20ClNO2S — CID 43421418

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCCCC1CO
InChIInChI=1S/C15H20ClNO2S/c16-13-6-4-12(5-7-13)10-20-11-15(19)17-8-2-1-3-14(17)9-18/h4-7,14,18H,1-3,8-11H2
InChIKeyUXLWVMRAKMVJAU-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.95
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 43421418) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID43421418
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)N1CCCCC1CO
InChIInChI=1S/C15H20ClNO2S/c16-13-6-4-12(5-7-13)10-20-11-15(19)17-8-2-1-3-14(17)9-18/h4-7,14,18H,1-3,8-11H2
InChIKeyUXLWVMRAKMVJAU-UHFFFAOYSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 66262476
3-amino-N-[[1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120578888
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
1-[2-(chloromethyl)azepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 116639127
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]ethanone
CID 110006974
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636296
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 43421418) is 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccc(Cl)cc1)N1CCCCC1CO.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is UXLWVMRAKMVJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-13-6-4-12(5-7-13)10-20-11-15(19)17-8-2-1-3-14(17)9-18/h4-7,14,18H,1-3,8-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 313.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 43421418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).