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

C8H4FN3O3S — CID 171347994

IUPAC5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1ccc(F)c(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H4FN3O3S/c9-6-2-1-4(12(13)14)3-5(6)7-10-11-8(16)15-7/h1-3H,(H,11,16)
InChIKeySQPUVXCGEZPQSZ-UHFFFAOYSA-N
MW241.20 g/mol
LogP2.45
Rot. Bonds2

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

5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 171347994) has the molecular formula C8H4FN3O3S and a molecular weight of 241.20 g/mol. Its IUPAC name is 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID171347994
Molecular FormulaC8H4FN3O3S
Molecular Weight241.20 g/mol
Exact Mass241.00
IUPAC Name5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1ccc(F)c(-c2n[nH]c(=S)o2)c1
InChIInChI=1S/C8H4FN3O3S/c9-6-2-1-4(12(13)14)3-5(6)7-10-11-8(16)15-7/h1-3H,(H,11,16)
InChIKeySQPUVXCGEZPQSZ-UHFFFAOYSA-N
XLogP2.45
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 171347994) is 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1ccc(F)c(-c2n[nH]c(=S)o2)c1.
What is the InChIKey of 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SQPUVXCGEZPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FN3O3S/c9-6-2-1-4(12(13)14)3-5(6)7-10-11-8(16)15-7/h1-3H,(H,11,16).
What are the key properties of 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 241.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-nitrophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 171347994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).