1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile

C12H20N2S — CID 114472629

IUPAC1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESC=C(C)CCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C12H20N2S/c1-11(2)4-7-14-8-5-12(10-13,15-3)6-9-14/h1,4-9H2,2-3H3
InChIKeyBWIDMWCTAWLXSC-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile

1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile (PubChem CID 114472629) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
PubChem CID114472629
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile
SMILESC=C(C)CCN1CCC(C#N)(SC)CC1
InChIInChI=1S/C12H20N2S/c1-11(2)4-7-14-8-5-12(10-13,15-3)6-9-14/h1,4-9H2,2-3H3
InChIKeyBWIDMWCTAWLXSC-UHFFFAOYSA-N
XLogP2.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.67
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-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile (CID 114472629) is 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile is C=C(C)CCN1CCC(C#N)(SC)CC1.
What is the InChIKey of 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile?
The InChIKey is BWIDMWCTAWLXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-11(2)4-7-14-8-5-12(10-13,15-3)6-9-14/h1,4-9H2,2-3H3.
What are the key properties of 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile?
1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile has a molecular weight of 224.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-4-methylsulfanylpiperidine-4-carbonitrile is sourced from PubChem (CID 114472629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).