3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione

C5H5F3N2OS — CID 79964350

IUPAC3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione
SMILESFC(F)(F)CCc1nc(=S)o[nH]1
InChIInChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-3-9-4(12)11-10-3/h1-2H2,(H,9,10,12)
InChIKeyVQZZHOGGQMHQPP-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.23
Rot. Bonds2

About 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione

3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione (PubChem CID 79964350) has the molecular formula C5H5F3N2OS and a molecular weight of 198.17 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione
PubChem CID79964350
Molecular FormulaC5H5F3N2OS
Molecular Weight198.17 g/mol
Exact Mass198.01
IUPAC Name3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione
SMILESFC(F)(F)CCc1nc(=S)o[nH]1
InChIInChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-3-9-4(12)11-10-3/h1-2H2,(H,9,10,12)
InChIKeyVQZZHOGGQMHQPP-UHFFFAOYSA-N
XLogP2.23
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.23
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 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione?
The IUPAC name of 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione (CID 79964350) is 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione is FC(F)(F)CCc1nc(=S)o[nH]1.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione?
The InChIKey is VQZZHOGGQMHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2OS/c6-5(7,8)2-1-3-9-4(12)11-10-3/h1-2H2,(H,9,10,12).
What are the key properties of 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione?
3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 198.17 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 79964350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).