3-(4-chlorobutyl)-1-methylsulfonylpiperidine

C10H20ClNO2S — CID 79622058

IUPAC3-(4-chlorobutyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CCCCCl)C1
InChIInChI=1S/C10H20ClNO2S/c1-15(13,14)12-8-4-6-10(9-12)5-2-3-7-11/h10H,2-9H2,1H3
InChIKeyBCYNAWCXSQGCMB-UHFFFAOYSA-N
MW253.79 g/mol
LogP2.07
Rot. Bonds5

About 3-(4-chlorobutyl)-1-methylsulfonylpiperidine

3-(4-chlorobutyl)-1-methylsulfonylpiperidine (PubChem CID 79622058) has the molecular formula C10H20ClNO2S and a molecular weight of 253.79 g/mol. Its IUPAC name is 3-(4-chlorobutyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-(4-chlorobutyl)-1-methylsulfonylpiperidine
PubChem CID79622058
Molecular FormulaC10H20ClNO2S
Molecular Weight253.79 g/mol
Exact Mass253.09
IUPAC Name3-(4-chlorobutyl)-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(CCCCCl)C1
InChIInChI=1S/C10H20ClNO2S/c1-15(13,14)12-8-4-6-10(9-12)5-2-3-7-11/h10H,2-9H2,1H3
InChIKeyBCYNAWCXSQGCMB-UHFFFAOYSA-N
XLogP2.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.79
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromohexyl)-1-methylsulfonylpiperidine
CID 79622835
1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
CID 79622826
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]cyclopropanamine
CID 79612688
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
2-methyl-N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]propan-2-amine
CID 79612453
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
N-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 79622478
3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
CID 79622466
3-[2-(chloromethyl)-2-ethylbutyl]-1-methylsulfonylpiperidine
CID 79622675

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutyl)-1-methylsulfonylpiperidine?
The IUPAC name of 3-(4-chlorobutyl)-1-methylsulfonylpiperidine (CID 79622058) is 3-(4-chlorobutyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-(4-chlorobutyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 3-(4-chlorobutyl)-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(CCCCCl)C1.
What is the InChIKey of 3-(4-chlorobutyl)-1-methylsulfonylpiperidine?
The InChIKey is BCYNAWCXSQGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2S/c1-15(13,14)12-8-4-6-10(9-12)5-2-3-7-11/h10H,2-9H2,1H3.
What are the key properties of 3-(4-chlorobutyl)-1-methylsulfonylpiperidine?
3-(4-chlorobutyl)-1-methylsulfonylpiperidine has a molecular weight of 253.79 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 79622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).