1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine

C12H17N3O2S — CID 2307277

IUPAC1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine
SMILESCCN1CCN(Sc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2S/c1-2-13-7-9-14(10-8-13)18-12-6-4-3-5-11(12)15(16)17/h3-6H,2,7-10H2,1H3
InChIKeyDFZSVNDGGSIHPZ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.24
Rot. Bonds4

About 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine

1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine (PubChem CID 2307277) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine.

Molecular Properties

Compound Name1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine
PubChem CID2307277
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine
SMILESCCN1CCN(Sc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2S/c1-2-13-7-9-14(10-8-13)18-12-6-4-3-5-11(12)15(16)17/h3-6H,2,7-10H2,1H3
InChIKeyDFZSVNDGGSIHPZ-UHFFFAOYSA-N
XLogP2.24
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-ethyl-4-(2-nitrophenyl)sulfanylpiperazine?
The IUPAC name of 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine (CID 2307277) is 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine.
What is the SMILES notation for 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine?
The canonical SMILES for 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine is CCN1CCN(Sc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine?
The InChIKey is DFZSVNDGGSIHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-13-7-9-14(10-8-13)18-12-6-4-3-5-11(12)15(16)17/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine?
1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine has a molecular weight of 267.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-nitrophenyl)sulfanylpiperazine is sourced from PubChem (CID 2307277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).