1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile

C12H18N2O3S — CID 113422070

IUPAC1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C12H18N2O3S/c13-9-10-4-6-14(7-5-10)12(15)11-3-1-2-8-18(11,16)17/h10-11H,1-8H2
InChIKeyKWUDIMJDYNQRFE-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.72
Rot. Bonds1

About 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile

1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile (PubChem CID 113422070) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
PubChem CID113422070
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)C2CCCCS2(=O)=O)CC1
InChIInChI=1S/C12H18N2O3S/c13-9-10-4-6-14(7-5-10)12(15)11-3-1-2-8-18(11,16)17/h10-11H,1-8H2
InChIKeyKWUDIMJDYNQRFE-UHFFFAOYSA-N
XLogP0.72
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dioxothian-2-yl)-piperidin-1-ylmethanone
CID 104520379
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
1,4-diazepan-1-yl-(1,1-dioxothian-2-yl)methanone
CID 113421775
(1,1-dioxothian-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224949
[4-(2-bromoethyl)piperazin-1-yl]-(1,1-dioxothian-2-yl)methanone
CID 113422485
(1,1-dioxothian-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 104520828
(1,1-dioxothian-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104520424
(1,1-dioxothian-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 104517859
1-(1,1-dioxothiane-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 104517586
1-acetylazepane-4-carbonitrile
CID 143511927
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,1-dioxothian-2-yl)methanone
CID 104520623
(1,1-dioxothian-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635971

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile (CID 113422070) is 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile is N#CC1CCN(C(=O)C2CCCCS2(=O)=O)CC1.
What is the InChIKey of 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile?
The InChIKey is KWUDIMJDYNQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-9-10-4-6-14(7-5-10)12(15)11-3-1-2-8-18(11,16)17/h10-11H,1-8H2.
What are the key properties of 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile?
1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile has a molecular weight of 270.35 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiane-2-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 113422070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).