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

C9H17NO3S — CID 114393230

IUPAC1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCCS(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C9H17NO3S/c1-3-14(11,12)10-6-4-9(5-7-10)8-13-2/h4H,3,5-8H2,1-2H3
InChIKeyPVHDZBQWARWYGR-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.61
Rot. Bonds4

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

1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114393230) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID114393230
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCCS(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C9H17NO3S/c1-3-14(11,12)10-6-4-9(5-7-10)8-13-2/h4H,3,5-8H2,1-2H3
InChIKeyPVHDZBQWARWYGR-UHFFFAOYSA-N
XLogP0.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 114393230) is 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is CCS(=O)(=O)N1CC=C(COC)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is PVHDZBQWARWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-14(11,12)10-6-4-9(5-7-10)8-13-2/h4H,3,5-8H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 219.31 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114393230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).