5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione

C15H11FN2O2S — CID 3773303

IUPAC5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(COc2cccc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C15H11FN2O2S/c16-12-6-4-10(5-7-12)9-19-13-3-1-2-11(8-13)14-17-18-15(21)20-14/h1-8H,9H2,(H,18,21)
InChIKeyHTDYANBDNKDDTD-UHFFFAOYSA-N
MW302.33 g/mol
LogP4.12
Rot. Bonds4

About 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione

5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 3773303) has the molecular formula C15H11FN2O2S and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID3773303
Molecular FormulaC15H11FN2O2S
Molecular Weight302.33 g/mol
Exact Mass302.05
IUPAC Name5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFc1ccc(COc2cccc(-c3n[nH]c(=S)o3)c2)cc1
InChIInChI=1S/C15H11FN2O2S/c16-12-6-4-10(5-7-12)9-19-13-3-1-2-11(8-13)14-17-18-15(21)20-14/h1-8H,9H2,(H,18,21)
InChIKeyHTDYANBDNKDDTD-UHFFFAOYSA-N
XLogP4.12
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 54.12
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-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione (CID 3773303) is 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione is Fc1ccc(COc2cccc(-c3n[nH]c(=S)o3)c2)cc1.
What is the InChIKey of 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HTDYANBDNKDDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2S/c16-12-6-4-10(5-7-12)9-19-13-3-1-2-11(8-13)14-17-18-15(21)20-14/h1-8H,9H2,(H,18,21).
What are the key properties of 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 302.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-fluorophenyl)methoxy]phenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 3773303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).