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

C10H10N2OS — CID 62955991

IUPAC3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyUXMYOOKUQNYFHW-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.96
Rot. Bonds2

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

3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 62955991) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID62955991
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione
SMILESCCc1ccc(-c2nc(=S)o[nH]2)cc1
InChIInChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14)
InChIKeyUXMYOOKUQNYFHW-UHFFFAOYSA-N
XLogP2.96
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione (CID 62955991) is 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione is CCc1ccc(-c2nc(=S)o[nH]2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is UXMYOOKUQNYFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-2-7-3-5-8(6-4-7)9-11-10(14)13-12-9/h3-6H,2H2,1H3,(H,11,12,14).
What are the key properties of 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione?
3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 206.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 62955991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).