1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine

C7H12ClNO2S — CID 106316339

IUPAC1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)CCl)C1
InChIInChI=1S/C7H12ClNO2S/c1-7-3-2-4-9(5-7)12(10,11)6-8/h3H,2,4-6H2,1H3
InChIKeyGFGOHEXPABONDJ-UHFFFAOYSA-N
MW209.70 g/mol
LogP1.16
Rot. Bonds2

About 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine

1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine (PubChem CID 106316339) has the molecular formula C7H12ClNO2S and a molecular weight of 209.70 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine
PubChem CID106316339
Molecular FormulaC7H12ClNO2S
Molecular Weight209.70 g/mol
Exact Mass209.03
IUPAC Name1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCCN(S(=O)(=O)CCl)C1
InChIInChI=1S/C7H12ClNO2S/c1-7-3-2-4-9(5-7)12(10,11)6-8/h3H,2,4-6H2,1H3
InChIKeyGFGOHEXPABONDJ-UHFFFAOYSA-N
XLogP1.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine (CID 106316339) is 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine is CC1=CCCN(S(=O)(=O)CCl)C1.
What is the InChIKey of 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is GFGOHEXPABONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2S/c1-7-3-2-4-9(5-7)12(10,11)6-8/h3H,2,4-6H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine?
1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 209.70 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-5-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 106316339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).