5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione

C8H4N4O5S — CID 12787692

IUPAC5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H4N4O5S/c13-11(14)5-1-4(2-6(3-5)12(15)16)7-9-10-8(18)17-7/h1-3H,(H,10,18)
InChIKeyBDRWCUOBVIQIRD-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.22
Rot. Bonds3

About 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione

5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 12787692) has the molecular formula C8H4N4O5S and a molecular weight of 268.21 g/mol. Its IUPAC name is 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID12787692
Molecular FormulaC8H4N4O5S
Molecular Weight268.21 g/mol
Exact Mass267.99
IUPAC Name5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H4N4O5S/c13-11(14)5-1-4(2-6(3-5)12(15)16)7-9-10-8(18)17-7/h1-3H,(H,10,18)
InChIKeyBDRWCUOBVIQIRD-UHFFFAOYSA-N
XLogP2.22
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-Nitro-phenyl)-(1,3,4)oxadiazole-2-thiol
CID 682050
5-(3-Nitrophenyl)-1,3,4-oxadiazole-2-thiol
CID 794891
5-(3-Isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol
CID 15273976
5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 171345592
5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 171347994
5-(3-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CID 745315
Methyl 3,5-dinitrobenzimidate
CID 10105071
5-(4-chloro-3-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 125493880
2-(3-Nitrophenyl)[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6(5h)-thione
CID 172636120
5-(5-fluoro-2-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 60875241
5-(2-fluoro-4-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 61708569
5-(4,5-difluoro-2-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 61990840

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 12787692) is 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cc(-c2n[nH]c(=S)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BDRWCUOBVIQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O5S/c13-11(14)5-1-4(2-6(3-5)12(15)16)7-9-10-8(18)17-7/h1-3H,(H,10,18).
What are the key properties of 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 268.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 12787692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).