ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate

C16H16N2O2S — CID 58436212

IUPACethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)12-4-6-13(7-5-12)17-18-14-8-10-15(21-2)11-9-14/h4-11H,3H2,1-2H3/b18-17+
InChIKeyHMCRFOGDYJRARF-ISLYRVAYSA-N
MW300.38 g/mol
LogP5.00
Rot. Bonds5

About ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate

ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate (PubChem CID 58436212) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate
PubChem CID58436212
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1
InChIInChI=1S/C16H16N2O2S/c1-3-20-16(19)12-4-6-13(7-5-12)17-18-14-8-10-15(21-2)11-9-14/h4-11H,3H2,1-2H3/b18-17+
InChIKeyHMCRFOGDYJRARF-ISLYRVAYSA-N
XLogP5.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate (CID 58436212) is ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate?
The InChIKey is HMCRFOGDYJRARF-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-3-20-16(19)12-4-6-13(7-5-12)17-18-14-8-10-15(21-2)11-9-14/h4-11H,3H2,1-2H3/b18-17+.
What are the key properties of ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate?
ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate has a molecular weight of 300.38 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylsulfanylphenyl)diazenyl]benzoate is sourced from PubChem (CID 58436212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).