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

C15H12N2O2S — CID 46225810

IUPAC5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C15H12N2O2S/c20-15-17-16-14(19-15)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)
InChIKeyYVTXJZDSFRUREA-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.98
Rot. Bonds4

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

5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 46225810) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID46225810
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C15H12N2O2S/c20-15-17-16-14(19-15)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20)
InChIKeyYVTXJZDSFRUREA-UHFFFAOYSA-N
XLogP3.98
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.98
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-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 46225810) is 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cccc(OCc3ccccc3)c2)o1.
What is the InChIKey of 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is YVTXJZDSFRUREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c20-15-17-16-14(19-15)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,17,20).
What are the key properties of 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 284.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46225810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).