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

C14H10N2O2S — CID 25268901

IUPAC5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(Oc3ccccc3)c2)o1
InChIInChI=1S/C14H10N2O2S/c19-14-16-15-13(18-14)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9H,(H,16,19)
InChIKeyIHDKHAIZBQLQNW-UHFFFAOYSA-N
MW270.31 g/mol
LogP4.19
Rot. Bonds3

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

5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 25268901) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID25268901
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(Oc3ccccc3)c2)o1
InChIInChI=1S/C14H10N2O2S/c19-14-16-15-13(18-14)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9H,(H,16,19)
InChIKeyIHDKHAIZBQLQNW-UHFFFAOYSA-N
XLogP4.19
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 25268901) is 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccc(Oc3ccccc3)c2)o1.
What is the InChIKey of 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IHDKHAIZBQLQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c19-14-16-15-13(18-14)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11/h1-9H,(H,16,19).
What are the key properties of 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 270.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 25268901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).