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

C8H4ClFN2OS — CID 82878925

IUPAC5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(-c2n[nH]c(=S)o2)cc1Cl
InChIInChI=1S/C8H4ClFN2OS/c9-5-3-4(1-2-6(5)10)7-11-12-8(14)13-7/h1-3H,(H,12,14)
InChIKeyNGTCCOOEQDXBLV-UHFFFAOYSA-N
MW230.65 g/mol
LogP3.19
Rot. Bonds1

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

5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82878925) has the molecular formula C8H4ClFN2OS and a molecular weight of 230.65 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82878925
Molecular FormulaC8H4ClFN2OS
Molecular Weight230.65 g/mol
Exact Mass229.97
IUPAC Name5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(-c2n[nH]c(=S)o2)cc1Cl
InChIInChI=1S/C8H4ClFN2OS/c9-5-3-4(1-2-6(5)10)7-11-12-8(14)13-7/h1-3H,(H,12,14)
InChIKeyNGTCCOOEQDXBLV-UHFFFAOYSA-N
XLogP3.19
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(3-chloro-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 82878925) is 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione is Fc1ccc(-c2n[nH]c(=S)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is NGTCCOOEQDXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2OS/c9-5-3-4(1-2-6(5)10)7-11-12-8(14)13-7/h1-3H,(H,12,14).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 230.65 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82878925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).