3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine

C12H22ClNO3S — CID 55185756

IUPAC3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC(CCCl)C1
InChIInChI=1S/C12H22ClNO3S/c13-6-5-11-3-1-7-14(9-11)18(15,16)10-12-4-2-8-17-12/h11-12H,1-10H2
InChIKeyNYPAHEFABYQMQN-UHFFFAOYSA-N
MW295.83 g/mol
LogP1.84
Rot. Bonds5

About 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine

3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine (PubChem CID 55185756) has the molecular formula C12H22ClNO3S and a molecular weight of 295.83 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
PubChem CID55185756
Molecular FormulaC12H22ClNO3S
Molecular Weight295.83 g/mol
Exact Mass295.10
IUPAC Name3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
SMILESO=S(=O)(CC1CCCO1)N1CCCC(CCCl)C1
InChIInChI=1S/C12H22ClNO3S/c13-6-5-11-3-1-7-14(9-11)18(15,16)10-12-4-2-8-17-12/h11-12H,1-10H2
InChIKeyNYPAHEFABYQMQN-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine (CID 55185756) is 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine is O=S(=O)(CC1CCCO1)N1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine?
The InChIKey is NYPAHEFABYQMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3S/c13-6-5-11-3-1-7-14(9-11)18(15,16)10-12-4-2-8-17-12/h11-12H,1-10H2.
What are the key properties of 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine?
3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine has a molecular weight of 295.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine is sourced from PubChem (CID 55185756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).