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

C10H16N2O3S — CID 107857506

IUPAC2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile
SMILESCOCC1=CCN(S(=O)(=O)C(C)C#N)CC1
InChIInChI=1S/C10H16N2O3S/c1-9(7-11)16(13,14)12-5-3-10(4-6-12)8-15-2/h3,9H,4-6,8H2,1-2H3
InChIKeyZQGQDHRHQDRMQB-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.51
Rot. Bonds4

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

2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile (PubChem CID 107857506) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile
PubChem CID107857506
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile
SMILESCOCC1=CCN(S(=O)(=O)C(C)C#N)CC1
InChIInChI=1S/C10H16N2O3S/c1-9(7-11)16(13,14)12-5-3-10(4-6-12)8-15-2/h3,9H,4-6,8H2,1-2H3
InChIKeyZQGQDHRHQDRMQB-UHFFFAOYSA-N
XLogP0.51
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.51
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]propanenitrile?
The IUPAC name of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile (CID 107857506) is 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile.
What is the SMILES notation for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile?
The canonical SMILES for 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile is COCC1=CCN(S(=O)(=O)C(C)C#N)CC1.
What is the InChIKey of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile?
The InChIKey is ZQGQDHRHQDRMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-9(7-11)16(13,14)12-5-3-10(4-6-12)8-15-2/h3,9H,4-6,8H2,1-2H3.
What are the key properties of 2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile?
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propanenitrile has a molecular weight of 244.32 g/mol, XLogP of 0.51, 4 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]propanenitrile is sourced from PubChem (CID 107857506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).