5-diazo-1-thiophen-2-ylpentane-1,4-dione

C9H8N2O2S — CID 71361109

IUPAC5-diazo-1-thiophen-2-ylpentane-1,4-dione
SMILES[N-]=[N+]=CC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C9H8N2O2S/c10-11-6-7(12)3-4-8(13)9-2-1-5-14-9/h1-2,5-6H,3-4H2
InChIKeyCEYWHFGLHYQCMV-UHFFFAOYSA-N
MW208.24 g/mol
LogP1.58
Rot. Bonds5

About 5-diazo-1-thiophen-2-ylpentane-1,4-dione

5-diazo-1-thiophen-2-ylpentane-1,4-dione (PubChem CID 71361109) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-diazo-1-thiophen-2-ylpentane-1,4-dione.

Molecular Properties

Compound Name5-diazo-1-thiophen-2-ylpentane-1,4-dione
PubChem CID71361109
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-diazo-1-thiophen-2-ylpentane-1,4-dione
SMILES[N-]=[N+]=CC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C9H8N2O2S/c10-11-6-7(12)3-4-8(13)9-2-1-5-14-9/h1-2,5-6H,3-4H2
InChIKeyCEYWHFGLHYQCMV-UHFFFAOYSA-N
XLogP1.58
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylpentane-1,4-dione
CID 2741853
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
3-anilino-1-thiophen-2-ylpropan-1-one
CID 2824394
1-pyrimidin-5-yl-4-thiophen-2-ylbutane-1,4-dione
CID 90363831
1-thiophen-2-ylpropan-1-one
CID 26179
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
1-(3-methylphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 90363401
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
1-(5-tert-butylthiophen-2-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 144689379
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816

Frequently Asked Questions

What is the IUPAC name of 5-diazo-1-thiophen-2-ylpentane-1,4-dione?
The IUPAC name of 5-diazo-1-thiophen-2-ylpentane-1,4-dione (CID 71361109) is 5-diazo-1-thiophen-2-ylpentane-1,4-dione.
What is the SMILES notation for 5-diazo-1-thiophen-2-ylpentane-1,4-dione?
The canonical SMILES for 5-diazo-1-thiophen-2-ylpentane-1,4-dione is [N-]=[N+]=CC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 5-diazo-1-thiophen-2-ylpentane-1,4-dione?
The InChIKey is CEYWHFGLHYQCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c10-11-6-7(12)3-4-8(13)9-2-1-5-14-9/h1-2,5-6H,3-4H2.
What are the key properties of 5-diazo-1-thiophen-2-ylpentane-1,4-dione?
5-diazo-1-thiophen-2-ylpentane-1,4-dione has a molecular weight of 208.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1-thiophen-2-ylpentane-1,4-dione is sourced from PubChem (CID 71361109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).