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

C8H4N4O5S — CID 171345592

IUPAC5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H4N4O5S/c13-11(14)4-1-2-6(12(15)16)5(3-4)7-9-10-8(18)17-7/h1-3H,(H,10,18)
InChIKeyMRTHYEKVYHVKHR-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.22
Rot. Bonds3

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

5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 171345592) has the molecular formula C8H4N4O5S and a molecular weight of 268.21 g/mol. Its IUPAC name is 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID171345592
Molecular FormulaC8H4N4O5S
Molecular Weight268.21 g/mol
Exact Mass267.99
IUPAC Name5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H4N4O5S/c13-11(14)4-1-2-6(12(15)16)5(3-4)7-9-10-8(18)17-7/h1-3H,(H,10,18)
InChIKeyMRTHYEKVYHVKHR-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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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 171345592) is 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1ccc([N+](=O)[O-])c(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MRTHYEKVYHVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O5S/c13-11(14)4-1-2-6(12(15)16)5(3-4)7-9-10-8(18)17-7/h1-3H,(H,10,18).
What are the key properties of 5-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2,5-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-(2,5-dinitrophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 171345592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).