1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile

C11H18N2S — CID 77108581

IUPAC1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCC=CCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C11H18N2S/c1-3-4-7-13-8-5-11(10-12,14-2)6-9-13/h3-4H,5-9H2,1-2H3
InChIKeyMFFMGBPPJXBIIY-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.28
Rot. Bonds3

About 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile

1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 77108581) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID77108581
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile
SMILESCC=CCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C11H18N2S/c1-3-4-7-13-8-5-11(10-12,14-2)6-9-13/h3-4H,5-9H2,1-2H3
InChIKeyMFFMGBPPJXBIIY-UHFFFAOYSA-N
XLogP2.28
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.28
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-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile (CID 77108581) is 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile is CC=CCN1CCC(C#N)(SC)CC1.
What is the InChIKey of 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is MFFMGBPPJXBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-3-4-7-13-8-5-11(10-12,14-2)6-9-13/h3-4H,5-9H2,1-2H3.
What are the key properties of 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile?
1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 210.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 77108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).