1-benzofuran;3H-1,3,4-oxadiazole-2-thione

C10H8N2O2S — CID 175449959

IUPAC1-benzofuran;3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nco1.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C2H2N2OS/c1-2-4-8-7(3-1)5-6-9-8;6-2-4-3-1-5-2/h1-6H;1H,(H,4,6)
InChIKeyUVKOJEVMFHCIQG-UHFFFAOYSA-N
MW220.25 g/mol
LogP3.16
Rot. Bonds

About 1-benzofuran;3H-1,3,4-oxadiazole-2-thione

1-benzofuran;3H-1,3,4-oxadiazole-2-thione (PubChem CID 175449959) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-benzofuran;3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name1-benzofuran;3H-1,3,4-oxadiazole-2-thione
PubChem CID175449959
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name1-benzofuran;3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nco1.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C2H2N2OS/c1-2-4-8-7(3-1)5-6-9-8;6-2-4-3-1-5-2/h1-6H;1H,(H,4,6)
InChIKeyUVKOJEVMFHCIQG-UHFFFAOYSA-N
XLogP3.16
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-benzofuran;3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 1-benzofuran;3H-1,3,4-oxadiazole-2-thione (CID 175449959) is 1-benzofuran;3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 1-benzofuran;3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 1-benzofuran;3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nco1.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;3H-1,3,4-oxadiazole-2-thione?
The InChIKey is UVKOJEVMFHCIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C2H2N2OS/c1-2-4-8-7(3-1)5-6-9-8;6-2-4-3-1-5-2/h1-6H;1H,(H,4,6).
What are the key properties of 1-benzofuran;3H-1,3,4-oxadiazole-2-thione?
1-benzofuran;3H-1,3,4-oxadiazole-2-thione has a molecular weight of 220.25 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 175449959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).