2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile

C11H19N3O2S — CID 60670461

IUPAC2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H19N3O2S/c1-10(8-12)13-3-5-14(6-4-13)11-2-7-17(15,16)9-11/h10-11H,2-7,9H2,1H3
InChIKeyZRFREHHMKCSAOU-UHFFFAOYSA-N
MW257.36 g/mol
LogP-0.30
Rot. Bonds2

About 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile

2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (PubChem CID 60670461) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
PubChem CID60670461
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C11H19N3O2S/c1-10(8-12)13-3-5-14(6-4-13)11-2-7-17(15,16)9-11/h10-11H,2-7,9H2,1H3
InChIKeyZRFREHHMKCSAOU-UHFFFAOYSA-N
XLogP-0.30
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (CID 60670461) is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The InChIKey is ZRFREHHMKCSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-10(8-12)13-3-5-14(6-4-13)11-2-7-17(15,16)9-11/h10-11H,2-7,9H2,1H3.
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile has a molecular weight of 257.36 g/mol, XLogP of -0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 60670461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).