3-chloro-1-ethylsulfonyl-4-methylpiperidine

C8H16ClNO2S — CID 102962546

IUPAC3-chloro-1-ethylsulfonyl-4-methylpiperidine
SMILESCCS(=O)(=O)N1CCC(C)C(Cl)C1
InChIInChI=1S/C8H16ClNO2S/c1-3-13(11,12)10-5-4-7(2)8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyWMTRYJOZPLJHGS-UHFFFAOYSA-N
MW225.74 g/mol
LogP1.29
Rot. Bonds2

About 3-chloro-1-ethylsulfonyl-4-methylpiperidine

3-chloro-1-ethylsulfonyl-4-methylpiperidine (PubChem CID 102962546) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-chloro-1-ethylsulfonyl-4-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-ethylsulfonyl-4-methylpiperidine
PubChem CID102962546
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name3-chloro-1-ethylsulfonyl-4-methylpiperidine
SMILESCCS(=O)(=O)N1CCC(C)C(Cl)C1
InChIInChI=1S/C8H16ClNO2S/c1-3-13(11,12)10-5-4-7(2)8(9)6-10/h7-8H,3-6H2,1-2H3
InChIKeyWMTRYJOZPLJHGS-UHFFFAOYSA-N
XLogP1.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(cyclopropylmethylsulfonyl)-4-methylpiperidine
CID 102962630
3-chloro-1-(3,3-dimethylbutylsulfonyl)-4-methylpiperidine
CID 103521877
1-ethylsulfonyl-N-methylpyrrolidin-3-amine
CID 83698131
1-(1-ethylsulfonylpyrrolidin-3-yl)ethanone
CID 122244984
3-chloro-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine
CID 102962583
3-bromo-4-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 102962709
(3S)-1-propylsulfonylpyrrolidin-3-ol
CID 64723970
1-propylsulfonylpyrrolidin-3-ol
CID 62916606
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695
(3R,4S)-3,4-dimethylpiperidine-1-sulfonamide
CID 45080623
(3S)-1-ethylsulfonyl-N-methylpiperidin-3-amine
CID 94476004
(1-ethylsulfonylpiperidin-4-yl)methanamine
CID 28706827

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethylsulfonyl-4-methylpiperidine?
The IUPAC name of 3-chloro-1-ethylsulfonyl-4-methylpiperidine (CID 102962546) is 3-chloro-1-ethylsulfonyl-4-methylpiperidine.
What is the SMILES notation for 3-chloro-1-ethylsulfonyl-4-methylpiperidine?
The canonical SMILES for 3-chloro-1-ethylsulfonyl-4-methylpiperidine is CCS(=O)(=O)N1CCC(C)C(Cl)C1.
What is the InChIKey of 3-chloro-1-ethylsulfonyl-4-methylpiperidine?
The InChIKey is WMTRYJOZPLJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO2S/c1-3-13(11,12)10-5-4-7(2)8(9)6-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-chloro-1-ethylsulfonyl-4-methylpiperidine?
3-chloro-1-ethylsulfonyl-4-methylpiperidine has a molecular weight of 225.74 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethylsulfonyl-4-methylpiperidine is sourced from PubChem (CID 102962546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).