1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine

C12H25N3O2S — CID 57024482

IUPAC1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine
SMILESCCOCCN1CCN(CC(C)(C)SN=O)CC1
InChIInChI=1S/C12H25N3O2S/c1-4-17-10-9-14-5-7-15(8-6-14)11-12(2,3)18-13-16/h4-11H2,1-3H3
InChIKeyIGCPQTIPRAMLOF-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.83
Rot. Bonds8

About 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine

1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine (PubChem CID 57024482) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine
PubChem CID57024482
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine
SMILESCCOCCN1CCN(CC(C)(C)SN=O)CC1
InChIInChI=1S/C12H25N3O2S/c1-4-17-10-9-14-5-7-15(8-6-14)11-12(2,3)18-13-16/h4-11H2,1-3H3
InChIKeyIGCPQTIPRAMLOF-UHFFFAOYSA-N
XLogP1.83
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine?
The IUPAC name of 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine (CID 57024482) is 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine?
The canonical SMILES for 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine is CCOCCN1CCN(CC(C)(C)SN=O)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine?
The InChIKey is IGCPQTIPRAMLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-4-17-10-9-14-5-7-15(8-6-14)11-12(2,3)18-13-16/h4-11H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine?
1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine has a molecular weight of 275.42 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-(2-methyl-2-nitrososulfanylpropyl)piperazine is sourced from PubChem (CID 57024482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).