5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione

C10H9FN2O3S — CID 141321890

IUPAC5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2n[nH]c(=S)o2)ccc1OCF
InChIInChI=1S/C10H9FN2O3S/c1-14-8-4-6(2-3-7(8)15-5-11)9-12-13-10(17)16-9/h2-4H,5H2,1H3,(H,13,17)
InChIKeyFGQUTWXCTJJUOT-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.71
Rot. Bonds4

About 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione

5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 141321890) has the molecular formula C10H9FN2O3S and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID141321890
Molecular FormulaC10H9FN2O3S
Molecular Weight256.26 g/mol
Exact Mass256.03
IUPAC Name5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2n[nH]c(=S)o2)ccc1OCF
InChIInChI=1S/C10H9FN2O3S/c1-14-8-4-6(2-3-7(8)15-5-11)9-12-13-10(17)16-9/h2-4H,5H2,1H3,(H,13,17)
InChIKeyFGQUTWXCTJJUOT-UHFFFAOYSA-N
XLogP2.71
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
{[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]amino}methylthiomethane-1-thione
CID 6893971
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
5-(3-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 726011
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 775110
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 5411492
[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
CID 13614621
5-[3-(4-Methoxyphenyl)propyl]-1,3,4-oxadiazole-2-thiol
CID 834866
Veratraldehyde (8CI), thiosemicarbazone
CID 6474566
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-ol
CID 330197

Frequently Asked Questions

What is the IUPAC name of 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione (CID 141321890) is 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione is COc1cc(-c2n[nH]c(=S)o2)ccc1OCF.
What is the InChIKey of 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FGQUTWXCTJJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3S/c1-14-8-4-6(2-3-7(8)15-5-11)9-12-13-10(17)16-9/h2-4H,5H2,1H3,(H,13,17).
What are the key properties of 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 256.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(fluoromethoxy)-3-methoxyphenyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 141321890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).