[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium

C9H12N3O3S+ — CID 123450711

IUPAC[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(SCC(=O)NN)cc1
InChIInChI=1S/C9H11N3O3S/c1-15-12(14)7-2-4-8(5-3-7)16-6-9(13)11-10/h2-5H,6,10H2,1H3/p+1
InChIKeyQIBMHNJDNKEVEM-UHFFFAOYSA-O
MW242.28 g/mol
LogP0.74
Rot. Bonds5

About [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium

[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium (PubChem CID 123450711) has the molecular formula C9H12N3O3S+ and a molecular weight of 242.28 g/mol. Its IUPAC name is [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium
PubChem CID123450711
Molecular FormulaC9H12N3O3S+
Molecular Weight242.28 g/mol
Exact Mass242.06
IUPAC Name[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(SCC(=O)NN)cc1
InChIInChI=1S/C9H11N3O3S/c1-15-12(14)7-2-4-8(5-3-7)16-6-9(13)11-10/h2-5H,6,10H2,1H3/p+1
InChIKeyQIBMHNJDNKEVEM-UHFFFAOYSA-O
XLogP0.74
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium?
The IUPAC name of [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium (CID 123450711) is [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(SCC(=O)NN)cc1.
What is the InChIKey of [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium?
The InChIKey is QIBMHNJDNKEVEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O3S/c1-15-12(14)7-2-4-8(5-3-7)16-6-9(13)11-10/h2-5H,6,10H2,1H3/p+1.
What are the key properties of [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium?
[4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium has a molecular weight of 242.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydrazinyl-2-oxoethyl)sulfanylphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123450711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).