5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

C9H7FN2O2S — CID 65434802

IUPAC5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cccc(F)c1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7FN2O2S/c1-13-6-4-2-3-5(10)7(6)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15)
InChIKeyCFBOFOVWEMHEGV-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.55
Rot. Bonds2

About 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione

5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 65434802) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID65434802
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cccc(F)c1-c1n[nH]c(=S)o1
InChIInChI=1S/C9H7FN2O2S/c1-13-6-4-2-3-5(10)7(6)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15)
InChIKeyCFBOFOVWEMHEGV-UHFFFAOYSA-N
XLogP2.55
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
5-(2'-Hydroxyphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione (2)
CID 693308
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
5-(5-Chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 701063
5-(2-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 749967
5-(2-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2235547
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011
2-Methoxybenzaldehyde thiosemicarbazone
CID 5356965
5-{3-[(4-fluorobenzyl)oxy]phenyl}-1,3,4-oxadiazole-2(3H)-thione
CID 3773303
5-[3-(4-Methoxyphenyl)propyl]-1,3,4-oxadiazole-2-thiol
CID 834866
5-[3-(4-Methoxy-3-methyl-phenyl)-propyl]-[1,3,4]oxadiazole-2-thiol
CID 2916972

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione (CID 65434802) is 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is COc1cccc(F)c1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CFBOFOVWEMHEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c1-13-6-4-2-3-5(10)7(6)8-11-12-9(15)14-8/h2-4H,1H3,(H,12,15).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 226.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 65434802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).