azidobenzene;[(4-azidophenyl)disulfanyl] propanoate

C15H14N6O2S2 — CID 159520889

IUPACazidobenzene;[(4-azidophenyl)disulfanyl] propanoate
SMILESCCC(=O)OSSc1ccc(N=[N+]=[N-])cc1.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C9H9N3O2S2.C6H5N3/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10;7-9-8-6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H
InChIKeyMBTYHGPGMQMXOM-UHFFFAOYSA-N
MW374.45 g/mol
LogP6.87
Rot. Bonds6

About azidobenzene;[(4-azidophenyl)disulfanyl] propanoate

azidobenzene;[(4-azidophenyl)disulfanyl] propanoate (PubChem CID 159520889) has the molecular formula C15H14N6O2S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is azidobenzene;[(4-azidophenyl)disulfanyl] propanoate.

Molecular Properties

Compound Nameazidobenzene;[(4-azidophenyl)disulfanyl] propanoate
PubChem CID159520889
Molecular FormulaC15H14N6O2S2
Molecular Weight374.45 g/mol
Exact Mass374.06
IUPAC Nameazidobenzene;[(4-azidophenyl)disulfanyl] propanoate
SMILESCCC(=O)OSSc1ccc(N=[N+]=[N-])cc1.[N-]=[N+]=Nc1ccccc1
InChIInChI=1S/C9H9N3O2S2.C6H5N3/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10;7-9-8-6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H
InChIKeyMBTYHGPGMQMXOM-UHFFFAOYSA-N
XLogP6.87
TPSA123.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of azidobenzene;[(4-azidophenyl)disulfanyl] propanoate?
The IUPAC name of azidobenzene;[(4-azidophenyl)disulfanyl] propanoate (CID 159520889) is azidobenzene;[(4-azidophenyl)disulfanyl] propanoate.
What is the SMILES notation for azidobenzene;[(4-azidophenyl)disulfanyl] propanoate?
The canonical SMILES for azidobenzene;[(4-azidophenyl)disulfanyl] propanoate is CCC(=O)OSSc1ccc(N=[N+]=[N-])cc1.[N-]=[N+]=Nc1ccccc1.
What is the InChIKey of azidobenzene;[(4-azidophenyl)disulfanyl] propanoate?
The InChIKey is MBTYHGPGMQMXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2.C6H5N3/c1-2-9(13)14-16-15-8-5-3-7(4-6-8)11-12-10;7-9-8-6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H.
What are the key properties of azidobenzene;[(4-azidophenyl)disulfanyl] propanoate?
azidobenzene;[(4-azidophenyl)disulfanyl] propanoate has a molecular weight of 374.45 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azidobenzene;[(4-azidophenyl)disulfanyl] propanoate is sourced from PubChem (CID 159520889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).