5-phenyl-3H-1,3,4-oxadiazole-2-thione

C8H6N2OS — CID 735254

IUPAC5-phenyl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccccc2)o1
InChIInChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
InChIKeyFOHWXVBZGSVUGO-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.40
Rot. Bonds1

About 5-phenyl-3H-1,3,4-oxadiazole-2-thione

5-phenyl-3H-1,3,4-oxadiazole-2-thione (PubChem CID 735254) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 5-phenyl-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3H-1,3,4-oxadiazole-2-thione
PubChem CID735254
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name5-phenyl-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2ccccc2)o1
InChIInChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
InChIKeyFOHWXVBZGSVUGO-UHFFFAOYSA-N
XLogP2.40
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1,3,4-oxadiazol-2-IN-5-one
CID 352208
5-(2-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 774382
5-(2-Bromophenyl)-1,3,4-oxadiazole-2-thiol
CID 774387
5-Benzyl-1,3,4-oxadiazole-2-thiol
CID 1987817
5-(4-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 736579
5-(2-Methylphenyl)-1,3,4-oxadiazole-2-thiol
CID 774385
5-(4-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one
CID 2535079
5-(4-Methylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 12777256
5-(4-Fluorophenyl)-1,3,4-oxadiazole-2-thiol
CID 674155
5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-ylhydrosulfide
CID 5939824
5-(3-Chlorophenyl)-1,3,4-oxadiazole-2-thiol
CID 2055733
5-(4-Bromophenyl)-1,3,4-oxadiazole-2-thiol
CID 745316

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-phenyl-3H-1,3,4-oxadiazole-2-thione (CID 735254) is 5-phenyl-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-phenyl-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-phenyl-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2ccccc2)o1.
What is the InChIKey of 5-phenyl-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FOHWXVBZGSVUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12).
What are the key properties of 5-phenyl-3H-1,3,4-oxadiazole-2-thione?
5-phenyl-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 178.22 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 735254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).