[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate

C13H24N2O3S — CID 123475029

IUPAC[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C13H24N2O3S/c1-10(18-11(2)16)12(17)15-7-5-14(6-8-15)9-13(3,4)19/h10,19H,5-9H2,1-4H3
InChIKeyHQWOOMNPYQALII-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.79
Rot. Bonds4

About [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate

[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 123475029) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID123475029
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1CCN(CC(C)(C)S)CC1
InChIInChI=1S/C13H24N2O3S/c1-10(18-11(2)16)12(17)15-7-5-14(6-8-15)9-13(3,4)19/h10,19H,5-9H2,1-4H3
InChIKeyHQWOOMNPYQALII-UHFFFAOYSA-N
XLogP0.79
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate (CID 123475029) is [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)N1CCN(CC(C)(C)S)CC1.
What is the InChIKey of [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is HQWOOMNPYQALII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(18-11(2)16)12(17)15-7-5-14(6-8-15)9-13(3,4)19/h10,19H,5-9H2,1-4H3.
What are the key properties of [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate?
[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 288.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 123475029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).