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

C9H14N2O2S — CID 107857510

IUPAC2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile
SMILESCC1=CCN(S(=O)(=O)C(C)C#N)CC1
InChIInChI=1S/C9H14N2O2S/c1-8-3-5-11(6-4-8)14(12,13)9(2)7-10/h3,9H,4-6H2,1-2H3
InChIKeyKOVOVPKQPCJGFB-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.88
Rot. Bonds2

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

2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile (PubChem CID 107857510) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile.

Molecular Properties

Compound Name2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile
PubChem CID107857510
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile
SMILESCC1=CCN(S(=O)(=O)C(C)C#N)CC1
InChIInChI=1S/C9H14N2O2S/c1-8-3-5-11(6-4-8)14(12,13)9(2)7-10/h3,9H,4-6H2,1-2H3
InChIKeyKOVOVPKQPCJGFB-UHFFFAOYSA-N
XLogP0.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 144801740
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-cyclopropylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine;ethane
CID 144802262
4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
CID 104919352
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]ethanol
CID 114411516
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696
1-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]piperazine
CID 114411245
1-butylsulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 71263341
3,5-dichloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407765
1-methyl-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]imidazol-4-amine
CID 114407682
[5-bromo-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]furan-2-yl]methanol
CID 114413836
4-(4-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 92580442

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile?
The IUPAC name of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile (CID 107857510) is 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile.
What is the SMILES notation for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile?
The canonical SMILES for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile is CC1=CCN(S(=O)(=O)C(C)C#N)CC1.
What is the InChIKey of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile?
The InChIKey is KOVOVPKQPCJGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-8-3-5-11(6-4-8)14(12,13)9(2)7-10/h3,9H,4-6H2,1-2H3.
What are the key properties of 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile?
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile has a molecular weight of 214.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanenitrile is sourced from PubChem (CID 107857510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).