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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Related Compounds

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)thiolane 1,1-dioxide
CID 78981307
3-(3,3-difluoropyrrolidin-1-yl)thiolane 1,1-dioxide
CID 117007587
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
CID 82120809
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
4-(tert-butylamino)-1-(1,1-dioxothian-4-yl)piperidine-4-carbonitrile
CID 22972927
3-(2,7-diazaspiro[4.4]nonan-2-yl)thiolane 1,1-dioxide
CID 117028699
1-(1,1-dioxothiolan-3-yl)-6,6-dimethylpiperidine-3-carbonitrile
CID 117021160
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626
1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552789
2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 97236573
3-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625049

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).