methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate

C10H10N4O2S2 — CID 141242919

IUPACmethyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate
SMILESCOC(=O)CC=NSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C10H10N4O2S2/c1-16-10(15)6-7-12-18-17-9-4-2-8(3-5-9)13-14-11/h2-5,7H,6H2,1H3
InChIKeyHZNXQCFCPZAWTL-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.92
Rot. Bonds6

About methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate

methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate (PubChem CID 141242919) has the molecular formula C10H10N4O2S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate
PubChem CID141242919
Molecular FormulaC10H10N4O2S2
Molecular Weight282.35 g/mol
Exact Mass282.02
IUPAC Namemethyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate
SMILESCOC(=O)CC=NSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C10H10N4O2S2/c1-16-10(15)6-7-12-18-17-9-4-2-8(3-5-9)13-14-11/h2-5,7H,6H2,1H3
InChIKeyHZNXQCFCPZAWTL-UHFFFAOYSA-N
XLogP3.92
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.92
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate?
The IUPAC name of methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate (CID 141242919) is methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate.
What is the SMILES notation for methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate?
The canonical SMILES for methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate is COC(=O)CC=NSSc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate?
The InChIKey is HZNXQCFCPZAWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S2/c1-16-10(15)6-7-12-18-17-9-4-2-8(3-5-9)13-14-11/h2-5,7H,6H2,1H3.
What are the key properties of methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate?
methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate has a molecular weight of 282.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-azidophenyl)disulfanyl]iminopropanoate is sourced from PubChem (CID 141242919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).