1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile

C11H16N2O3S — CID 49063506

IUPAC1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H16N2O3S/c12-7-9-1-4-13(5-2-9)11(14)10-3-6-17(15,16)8-10/h9-10H,1-6,8H2
InChIKeyDDNHDCXBIJHZLY-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.18
Rot. Bonds1

About 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile

1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile (PubChem CID 49063506) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
PubChem CID49063506
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H16N2O3S/c12-7-9-1-4-13(5-2-9)11(14)10-3-6-17(15,16)8-10/h9-10H,1-6,8H2
InChIKeyDDNHDCXBIJHZLY-UHFFFAOYSA-N
XLogP0.18
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
CID 113422070
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
4-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25403268
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
(1,1-dioxothian-4-yl)-morpholin-4-ylmethanone
CID 110849366
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17415697
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile (CID 49063506) is 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile is N#CC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile?
The InChIKey is DDNHDCXBIJHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c12-7-9-1-4-13(5-2-9)11(14)10-3-6-17(15,16)8-10/h9-10H,1-6,8H2.
What are the key properties of 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile?
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile has a molecular weight of 256.33 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 49063506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).