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

C11H19N3O3S — CID 63339027

IUPAC2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C11H19N3O3S/c1-9(6-12)13-2-4-14(5-3-13)10-7-18(16,17)8-11(10)15/h9-11,15H,2-5,7-8H2,1H3
InChIKeyRNTMTGORJDEXSP-UHFFFAOYSA-N
MW273.36 g/mol
LogP-1.33
Rot. Bonds2

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

2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (PubChem CID 63339027) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
PubChem CID63339027
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C2CS(=O)(=O)CC2O)CC1
InChIInChI=1S/C11H19N3O3S/c1-9(6-12)13-2-4-14(5-3-13)10-7-18(16,17)8-11(10)15/h9-11,15H,2-5,7-8H2,1H3
InChIKeyRNTMTGORJDEXSP-UHFFFAOYSA-N
XLogP-1.33
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile (CID 63339027) is 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C2CS(=O)(=O)CC2O)CC1.
What is the InChIKey of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
The InChIKey is RNTMTGORJDEXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-9(6-12)13-2-4-14(5-3-13)10-7-18(16,17)8-11(10)15/h9-11,15H,2-5,7-8H2,1H3.
What are the key properties of 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile?
2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile has a molecular weight of 273.36 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-1,1-dioxothiolan-3-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63339027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).