3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile

C11H19N3O2S — CID 82120809

IUPAC3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H19N3O2S/c12-3-1-4-13-5-7-14(8-6-13)11-2-9-17(15,16)10-11/h11H,1-2,4-10H2
InChIKeyUPCOMWGXIUMBBU-UHFFFAOYSA-N
MW257.36 g/mol
LogP-0.30
Rot. Bonds3

About 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile

3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (PubChem CID 82120809) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
PubChem CID82120809
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H19N3O2S/c12-3-1-4-13-5-7-14(8-6-13)11-2-9-17(15,16)10-11/h11H,1-2,4-10H2
InChIKeyUPCOMWGXIUMBBU-UHFFFAOYSA-N
XLogP-0.30
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 63312824
3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
CID 24728598
4-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]butan-1-amine
CID 54914463
1-(1,1-dioxothiolan-3-yl)piperidine-4,4-dicarbonitrile
CID 117007905
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methylpropan-1-amine
CID 54914507
3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 42927921
3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 45352465
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
3-(4-methylpiperazin-1-yl)propanenitrile;dihydrochloride
CID 3050145
N-(4-bromophenyl)-3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanamide
CID 112840363

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (CID 82120809) is 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The InChIKey is UPCOMWGXIUMBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c12-3-1-4-13-5-7-14(8-6-13)11-2-9-17(15,16)10-11/h11H,1-2,4-10H2.
What are the key properties of 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile has a molecular weight of 257.36 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 82120809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).