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

C10H7F3N2OS — CID 55040822

IUPAC5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1ccc(Cc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)7-3-1-6(2-4-7)5-8-14-15-9(17)16-8/h1-4H,5H2,(H,15,17)
InChIKeyLVLOKZMYRHLJSG-UHFFFAOYSA-N
MW260.24 g/mol
LogP3.34
Rot. Bonds2

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

5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 55040822) has the molecular formula C10H7F3N2OS and a molecular weight of 260.24 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID55040822
Molecular FormulaC10H7F3N2OS
Molecular Weight260.24 g/mol
Exact Mass260.02
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione
SMILESFC(F)(F)c1ccc(Cc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C10H7F3N2OS/c11-10(12,13)7-3-1-6(2-4-7)5-8-14-15-9(17)16-8/h1-4H,5H2,(H,15,17)
InChIKeyLVLOKZMYRHLJSG-UHFFFAOYSA-N
XLogP3.34
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione (CID 55040822) is 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione is FC(F)(F)c1ccc(Cc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LVLOKZMYRHLJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2OS/c11-10(12,13)7-3-1-6(2-4-7)5-8-14-15-9(17)16-8/h1-4H,5H2,(H,15,17).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione?
5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 260.24 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 55040822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).