2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C16H22ClNO2S — CID 112768953

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSCCOc1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2S/c1-13-5-2-3-8-18(13)16(19)12-21-10-9-20-15-7-4-6-14(17)11-15/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3
InChIKeyLMAPIVALUHVYHU-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.85
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 112768953) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID112768953
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSCCOc1cccc(Cl)c1
InChIInChI=1S/C16H22ClNO2S/c1-13-5-2-3-8-18(13)16(19)12-21-10-9-20-15-7-4-6-14(17)11-15/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3
InChIKeyLMAPIVALUHVYHU-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
CID 124693823
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-[2-(3-chlorophenoxy)ethylsulfanyl]-N-cyclopentylpropanamide
CID 60542050
2-[3-(methylaminomethyl)phenoxy]-1-(2-methylpiperidin-1-yl)ethanone
CID 106486108
3-(2-chlorophenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 78785123
3-(3,5-dimethylphenoxy)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 134060467
2-[2-(3-chlorophenoxy)ethylsulfanyl]ethanol
CID 43416970
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 86917021

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 112768953) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSCCOc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is LMAPIVALUHVYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-13-5-2-3-8-18(13)16(19)12-21-10-9-20-15-7-4-6-14(17)11-15/h4,6-7,11,13H,2-3,5,8-10,12H2,1H3.
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 327.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112768953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).