1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile

C11H15N3O2S — CID 117007905

IUPAC1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
SMILESN#CC1(C#N)CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H15N3O2S/c12-8-11(9-13)2-4-14(5-3-11)10-1-6-17(15,16)7-10/h10H,1-7H2
InChIKeyFLEUVCJXTJPLHE-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.30
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile

1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile (PubChem CID 117007905) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
PubChem CID117007905
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
SMILESN#CC1(C#N)CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H15N3O2S/c12-8-11(9-13)2-4-14(5-3-11)10-1-6-17(15,16)7-10/h10H,1-7H2
InChIKeyFLEUVCJXTJPLHE-UHFFFAOYSA-N
XLogP0.30
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile (CID 117007905) is 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile is N#CC1(C#N)CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile?
The InChIKey is FLEUVCJXTJPLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c12-8-11(9-13)2-4-14(5-3-11)10-1-6-17(15,16)7-10/h10H,1-7H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile?
1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile is sourced from PubChem (CID 117007905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).