2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione

C9H7FN2O2S — CID 170923839

IUPAC2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
SMILESFc1ccc(OCC2N=NC(=S)O2)cc1
InChIInChI=1S/C9H7FN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4,8H,5H2
InChIKeyYXAVIAISTVQFLG-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.30
Rot. Bonds3

About 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione

2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione (PubChem CID 170923839) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
PubChem CID170923839
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
SMILESFc1ccc(OCC2N=NC(=S)O2)cc1
InChIInChI=1S/C9H7FN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4,8H,5H2
InChIKeyYXAVIAISTVQFLG-UHFFFAOYSA-N
XLogP2.30
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
CID 170924004
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
N,N-diethyl-3-[(4-fluorophenoxy)methyl]oxiran-2-amine
CID 174187392
2-[(4-fluorophenoxy)methyl]azetidine
CID 115070930
1-fluoro-4-[(4-fluorophenoxy)methoxymethoxy]benzene
CID 580551
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006099
2-[(4-fluorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185334
4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
7-[[4-(4-fluorophenyl)phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
CID 123693507
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
N-[[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-2-amine
CID 62454144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione (CID 170923839) is 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione is Fc1ccc(OCC2N=NC(=S)O2)cc1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
The InChIKey is YXAVIAISTVQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4,8H,5H2.
What are the key properties of 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione?
2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione has a molecular weight of 226.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione is sourced from PubChem (CID 170923839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).