1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

C9H16ClNO3S — CID 107652550

IUPAC1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C9H16ClNO3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3-8H2,1H3
InChIKeyYPHJXPPCOOBAHJ-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.83
Rot. Bonds5

About 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 107652550) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID107652550
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)CCCl)CC1
InChIInChI=1S/C9H16ClNO3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3-8H2,1H3
InChIKeyYPHJXPPCOOBAHJ-UHFFFAOYSA-N
XLogP0.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile
CID 104919826
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetonitrile
CID 104919832
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile
CID 107857506
4-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-1-amine
CID 113582131
4-(methoxymethyl)-1-propylsulfonyl-3,6-dihydro-2H-pyridine
CID 114393223
1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114393230
4-(methoxymethyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine
CID 114393236
4-(methoxymethyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 114393264
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]ethanol
CID 114411521
1-(4-chlorobutylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114412357
1-(3-chloro-2-methylpropyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114412358
1-(3-chloropropylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 114412359

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 107652550) is 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is COCC1=CCN(S(=O)(=O)CCCl)CC1.
What is the InChIKey of 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is YPHJXPPCOOBAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-14-8-9-2-5-11(6-3-9)15(12,13)7-4-10/h2H,3-8H2,1H3.
What are the key properties of 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 253.75 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 107652550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).