1-(3-chloropropylsulfonyl)-3-methylpiperidine

C9H18ClNO2S — CID 43653942

IUPAC1-(3-chloropropylsulfonyl)-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)CCCCl)C1
InChIInChI=1S/C9H18ClNO2S/c1-9-4-2-6-11(8-9)14(12,13)7-3-5-10/h9H,2-8H2,1H3
InChIKeyMARFFINOGNHLFN-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.68
Rot. Bonds4

About 1-(3-chloropropylsulfonyl)-3-methylpiperidine

1-(3-chloropropylsulfonyl)-3-methylpiperidine (PubChem CID 43653942) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-3-methylpiperidine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-3-methylpiperidine
PubChem CID43653942
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name1-(3-chloropropylsulfonyl)-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)CCCCl)C1
InChIInChI=1S/C9H18ClNO2S/c1-9-4-2-6-11(8-9)14(12,13)7-3-5-10/h9H,2-8H2,1H3
InChIKeyMARFFINOGNHLFN-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-chloropropylsulfonyl)-3-methylpiperidine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-3-methylpiperidine (CID 43653942) is 1-(3-chloropropylsulfonyl)-3-methylpiperidine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-3-methylpiperidine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-3-methylpiperidine is CC1CCCN(S(=O)(=O)CCCCl)C1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-3-methylpiperidine?
The InChIKey is MARFFINOGNHLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-9-4-2-6-11(8-9)14(12,13)7-3-5-10/h9H,2-8H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-3-methylpiperidine?
1-(3-chloropropylsulfonyl)-3-methylpiperidine has a molecular weight of 239.77 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-3-methylpiperidine is sourced from PubChem (CID 43653942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).