2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile

C11H18N2O3S — CID 104919826

IUPAC2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H18N2O3S/c1-3-11(8-12)17(14,15)13-6-4-10(5-7-13)9-16-2/h4,11H,3,5-7,9H2,1-2H3
InChIKeyNZMUXPRGCMKVPG-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.90
Rot. Bonds5

About 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile (PubChem CID 104919826) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile
PubChem CID104919826
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile
SMILESCCC(C#N)S(=O)(=O)N1CC=C(COC)CC1
InChIInChI=1S/C11H18N2O3S/c1-3-11(8-12)17(14,15)13-6-4-10(5-7-13)9-16-2/h4,11H,3,5-7,9H2,1-2H3
InChIKeyNZMUXPRGCMKVPG-UHFFFAOYSA-N
XLogP0.90
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile?
The IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile (CID 104919826) is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile.
What is the SMILES notation for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile?
The canonical SMILES for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile is CCC(C#N)S(=O)(=O)N1CC=C(COC)CC1.
What is the InChIKey of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile?
The InChIKey is NZMUXPRGCMKVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-11(8-12)17(14,15)13-6-4-10(5-7-13)9-16-2/h4,11H,3,5-7,9H2,1-2H3.
What are the key properties of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile?
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile has a molecular weight of 258.34 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanenitrile is sourced from PubChem (CID 104919826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).