ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate

C20H20N2O2S2 — CID 73427288

IUPACethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C(=C2SCCCS2)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-19(23)16-9-11-17(12-10-16)21-22-18(15-7-4-3-5-8-15)20-25-13-6-14-26-20/h3-5,7-12H,2,6,13-14H2,1H3/b22-21+
InChIKeyOHDRPYNAGNRNNM-QURGRASLSA-N
MW384.53 g/mol
LogP6.14
Rot. Bonds5

About ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate

ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate (PubChem CID 73427288) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate
PubChem CID73427288
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Nameethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/C(=C2SCCCS2)c2ccccc2)cc1
InChIInChI=1S/C20H20N2O2S2/c1-2-24-19(23)16-9-11-17(12-10-16)21-22-18(15-7-4-3-5-8-15)20-25-13-6-14-26-20/h3-5,7-12H,2,6,13-14H2,1H3/b22-21+
InChIKeyOHDRPYNAGNRNNM-QURGRASLSA-N
XLogP6.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 158970570
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ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
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CID 59266192
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl benzoate;phthalic acid
CID 159584831
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
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CID 67172925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate (CID 73427288) is ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/C(=C2SCCCS2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate?
The InChIKey is OHDRPYNAGNRNNM-QURGRASLSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-2-24-19(23)16-9-11-17(12-10-16)21-22-18(15-7-4-3-5-8-15)20-25-13-6-14-26-20/h3-5,7-12H,2,6,13-14H2,1H3/b22-21+.
What are the key properties of ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate?
ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate has a molecular weight of 384.53 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1,3-dithian-2-ylidene(phenyl)methyl]diazenyl]benzoate is sourced from PubChem (CID 73427288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).