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

C8H5ClN2OS — CID 736579

IUPAC5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKeyMUFWSGAENICYQA-UHFFFAOYSA-N
MW212.66 g/mol
LogP3.05
Rot. Bonds1

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

5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 736579) has the molecular formula C8H5ClN2OS and a molecular weight of 212.66 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID736579
Molecular FormulaC8H5ClN2OS
Molecular Weight212.66 g/mol
Exact Mass211.98
IUPAC Name5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKeyMUFWSGAENICYQA-UHFFFAOYSA-N
XLogP3.05
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-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-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione (CID 736579) is 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is MUFWSGAENICYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13).
What are the key properties of 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 212.66 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 736579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).