[(4-azidophenyl)disulfanyl] propanoate

C9H9N3O2S2 — CID 18793790

IUPAC[(4-azidophenyl)disulfanyl] propanoate
SMILESCCC(=O)OSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C9H9N3O2S2/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10/h3-6H,2H2,1H3
InChIKeyDUCMFNOTEVAMPM-UHFFFAOYSA-N
MW255.32 g/mol
LogP4.24
Rot. Bonds5

About [(4-azidophenyl)disulfanyl] propanoate

[(4-azidophenyl)disulfanyl] propanoate (PubChem CID 18793790) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is [(4-azidophenyl)disulfanyl] propanoate.

Molecular Properties

Compound Name[(4-azidophenyl)disulfanyl] propanoate
PubChem CID18793790
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name[(4-azidophenyl)disulfanyl] propanoate
SMILESCCC(=O)OSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C9H9N3O2S2/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10/h3-6H,2H2,1H3
InChIKeyDUCMFNOTEVAMPM-UHFFFAOYSA-N
XLogP4.24
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4-azidophenyl)disulfanyl] propanoate 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-azidophenyl)disulfanyl] propanoate?
The IUPAC name of [(4-azidophenyl)disulfanyl] propanoate (CID 18793790) is [(4-azidophenyl)disulfanyl] propanoate.
What is the SMILES notation for [(4-azidophenyl)disulfanyl] propanoate?
The canonical SMILES for [(4-azidophenyl)disulfanyl] propanoate is CCC(=O)OSSc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of [(4-azidophenyl)disulfanyl] propanoate?
The InChIKey is DUCMFNOTEVAMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10/h3-6H,2H2,1H3.
What are the key properties of [(4-azidophenyl)disulfanyl] propanoate?
[(4-azidophenyl)disulfanyl] propanoate has a molecular weight of 255.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-azidophenyl)disulfanyl] propanoate is sourced from PubChem (CID 18793790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).