3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine

C10H20ClNO3S — CID 63397108

IUPAC3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C10H20ClNO3S/c1-2-15-6-7-16(13,14)12-5-3-4-10(8-11)9-12/h10H,2-9H2,1H3
InChIKeyOBXHVMXESCXPKN-UHFFFAOYSA-N
MW269.79 g/mol
LogP1.30
Rot. Bonds6

About 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine

3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine (PubChem CID 63397108) has the molecular formula C10H20ClNO3S and a molecular weight of 269.79 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine
PubChem CID63397108
Molecular FormulaC10H20ClNO3S
Molecular Weight269.79 g/mol
Exact Mass269.09
IUPAC Name3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(CCl)C1
InChIInChI=1S/C10H20ClNO3S/c1-2-15-6-7-16(13,14)12-5-3-4-10(8-11)9-12/h10H,2-9H2,1H3
InChIKeyOBXHVMXESCXPKN-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The IUPAC name of 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine (CID 63397108) is 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The canonical SMILES for 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine is CCOCCS(=O)(=O)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The InChIKey is OBXHVMXESCXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO3S/c1-2-15-6-7-16(13,14)12-5-3-4-10(8-11)9-12/h10H,2-9H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine has a molecular weight of 269.79 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine is sourced from PubChem (CID 63397108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).