2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C16H22ClNOS — CID 112778818

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNOS/c1-12-7-13(2)9-18(8-12)16(19)11-20-10-14-3-5-15(17)6-4-14/h3-6,12-13H,7-11H2,1-2H3
InChIKeyPJPZRCGLAQGNEP-UHFFFAOYSA-N
MW311.88 g/mol
LogP4.08
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 112778818) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID112778818
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClNOS/c1-12-7-13(2)9-18(8-12)16(19)11-20-10-14-3-5-15(17)6-4-14/h3-6,12-13H,7-11H2,1-2H3
InChIKeyPJPZRCGLAQGNEP-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-(4-acetylpiperazin-1-yl)-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 78760242
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 112778810
(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431
1-[4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 55588699
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 26058523
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 39566324
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 112778818) is 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CSCc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is PJPZRCGLAQGNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-12-7-13(2)9-18(8-12)16(19)11-20-10-14-3-5-15(17)6-4-14/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 311.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112778818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).